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NCID-ZINC01631604

 MMsINC code: MMs02276496
Type: Neutral
Formula: C27H22Cl2O5
SMILES:   Clc1ccc(cc1)C1=C(c2c(OC1=O)cc(OC(C(OCC)=O)(C)C)cc2)c1ccc(Cl)
cc1
InChI:   InChI=1/C27H22Cl2O5/c1-4-32-26(31)27(2,3)34-20-13-14-21-22(15-20)33-25(30)24(17-7-11-19(29)12-8-17)23(21)16-5-9-18(28)10-6-16/h5-15H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.374 g/mol  logS: -9.23474  SlogP: 6.40929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700721  Sterimol/B1: 2.98341  Sterimol/B2: 4.24305  Sterimol/B3: 4.8672
  Sterimol/B4: 8.18899  Sterimol/L: 19.4523 
 
 Surface and Volume Properties
  Accessible surface: 756.809  Positive charged surface: 390.542  Negative charged surface: 366.267  Volume: 444.25
  Hydrophobic surface: 618.366  Hydrophilic surface: 138.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.