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OTAVA-ZINC05552827

 MMsINC code: MMs02601131
Type: Neutral
Formula: C24H19NO5
SMILES:   O1c2c(cc(OC)cc2)/C(=N\c2cc(ccc2)C(O)=O)/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C24H19NO5/c1-28-18-8-6-15(7-9-18)23-14-21(20-13-19(29-2)10-11-22(20)30-23)25-17-5-3-4-16(12-17)24(26)27/h3-14H,1-2H3,(H,26,27)/b25-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.51 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: 0.0325947  Sterimol/B1: 3.18143  Sterimol/B2: 3.63105  Sterimol/B3: 3.67969
  Sterimol/B4: 11.7142  Sterimol/L: 18.2895 
 
 Surface and Volume Properties
  Accessible surface: 690.75  Positive charged surface: 443.982  Negative charged surface: 246.768  Volume: 373.5
  Hydrophobic surface: 559.774  Hydrophilic surface: 130.976
 
 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


MMs02601132
OTAVA-ZINC05552827