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PUBCHEM-ZINC02531776

 MMsINC code: MMs02895347
Type: Neutral
Formula: C31H24N2O5
SMILES:   O(C(=O)c1ccc(OCC)cc1)c1ccc2c(cccc2)c1\C=N\NC(=O)c1cc2c(cc1O)
cccc2
InChI:   InChI=1/C31H24N2O5/c1-2-37-24-14-11-21(12-15-24)31(36)38-29-16-13-20-7-5-6-10-25(20)27(29)19-32-33-30(35)26-17-22-8-3-4-9-23(22)18-28(26)34/h3-19,34H,2H2,1H3,(H,33,35)/b32-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.542 g/mol  logS: -9.42361  SlogP: 6.0804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395448  Sterimol/B1: 2.28895  Sterimol/B2: 2.70258  Sterimol/B3: 4.63288
  Sterimol/B4: 14.2753  Sterimol/L: 18.1151 
 
 Surface and Volume Properties
  Accessible surface: 793.838  Positive charged surface: 462.911  Negative charged surface: 308.74  Volume: 476.375
  Hydrophobic surface: 670.192  Hydrophilic surface: 123.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.