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NCID-ZINC05822409

 MMsINC code: MMs02502361
Type: Neutral
Formula: C29H27ClN4O8
SMILES:   ClCC1c2c(N(C1)C(=O)c1[nH]c3c(cc(OC)c(OC)c3OC)c1)cc(NC(OCc1cc
c([N+](=O)[O-])cc1)=O)cc2
InChI:   InChI=1/C29H27ClN4O8/c1-39-24-11-17-10-22(32-25(17)27(41-3)26(24)40-2)28(35)33-14-18(13-30)21-9-6-19(12-23(21)33)31-29(36)42-15-16-4-7-20(8-5-16)34(37)38/h4-12,18,32H,13-15H2,1-3H3,(H,31,36)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 595.008 g/mol  logS: -7.50359  SlogP: 6.0998  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0181933  Sterimol/B1: 2.08529  Sterimol/B2: 3.11356  Sterimol/B3: 3.85444
  Sterimol/B4: 12.2096  Sterimol/L: 26.1551 
 
 Surface and Volume Properties
  Accessible surface: 910.933  Positive charged surface: 559.042  Negative charged surface: 346.516  Volume: 516.875
  Hydrophobic surface: 649.075  Hydrophilic surface: 261.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.