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ASINEX-ZINC02060655

 MMsINC code: MMs00261972
Type: Neutral
Formula: C27H19NO3
SMILES:   O1c2c(C3=C(C(Nc4c3c3c(cc4)cccc3)c3ccc(OC)cc3)C1=O)cccc2
InChI:   InChI=1/C27H19NO3/c1-30-18-13-10-17(11-14-18)26-25-24(20-8-4-5-9-22(20)31-27(25)29)23-19-7-3-2-6-16(19)12-15-21(23)28-26/h2-15,26,28H,1H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.453 g/mol  logS: -8.19954  SlogP: 5.64889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250862  Sterimol/B1: 2.12896  Sterimol/B2: 5.03245  Sterimol/B3: 7.17173
  Sterimol/B4: 7.26751  Sterimol/L: 14.5129 
 
 Surface and Volume Properties
  Accessible surface: 621.513  Positive charged surface: 374.729  Negative charged surface: 242.698  Volume: 380.5
  Hydrophobic surface: 540.715  Hydrophilic surface: 80.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.