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CHEMSTAR-ZINC04113208

 MMsINC code: MMs01105924
Type: Neutral
Formula: C30H21ClN2O7
SMILES:   Clc1cc(ccc1OCC)-c1n[nH]cc1C(C=1C(Oc2c(cccc2)C=1O)=O)C=1C(Oc2
c(cccc2)C=1O)=O
InChI:   InChI=1/C30H21ClN2O7/c1-2-38-22-12-11-15(13-19(22)31)26-18(14-32-33-26)23(24-27(34)16-7-3-5-9-20(16)39-29(24)36)25-28(35)17-8-4-6-10-21(17)40-30(25)37/h3-14,23,34-35H,2H2,1H3,(H,32,33)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.958 g/mol  logS: -8.96583  SlogP: 5.989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15414  Sterimol/B1: 2.49701  Sterimol/B2: 7.07143  Sterimol/B3: 7.40409
  Sterimol/B4: 7.77165  Sterimol/L: 18.0276 
 
 Surface and Volume Properties
  Accessible surface: 779.928  Positive charged surface: 422.157  Negative charged surface: 357.771  Volume: 476
  Hydrophobic surface: 574.891  Hydrophilic surface: 205.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.