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OTAVA-ZINC01933041

 MMsINC code: MMs02569153
Type: Neutral
Formula: C24H19NO5
SMILES:   O1c2c(cccc2)/C(=N/c2ccc(cc2)C(O)=O)/C=C1c1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H19NO5/c1-28-21-12-9-16(13-23(21)29-2)22-14-19(18-5-3-4-6-20(18)30-22)25-17-10-7-15(8-11-17)24(26)27/h3-14H,1-2H3,(H,26,27)/b25-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.418 g/mol  logS: -6.53728  SlogP: 4.9563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289918  Sterimol/B1: 2.00436  Sterimol/B2: 3.72393  Sterimol/B3: 3.79886
  Sterimol/B4: 8.36577  Sterimol/L: 20.1198 
 
 Surface and Volume Properties
  Accessible surface: 648.351  Positive charged surface: 424.39  Negative charged surface: 223.962  Volume: 371.875
  Hydrophobic surface: 521.559  Hydrophilic surface: 126.792
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02569154
OTAVA-ZINC01933041