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OTAVA-ZINC01992366

 MMsINC code: MMs02578870
Type: Ionized
Formula: C24H18NO5-
SMILES:   O1c2c(cc(OC)cc2)/C(=N/c2ccc(cc2)C(=O)[O-])/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C24H19NO5/c1-28-18-9-5-15(6-10-18)23-14-21(20-13-19(29-2)11-12-22(20)30-23)25-17-7-3-16(4-8-17)24(26)27/h3-14H,1-2H3,(H,26,27)/p-1/b25-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.41 g/mol  logS: -6.79773  SlogP: 3.6216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364804  Sterimol/B1: 3.50512  Sterimol/B2: 3.81694  Sterimol/B3: 4.00452
  Sterimol/B4: 7.17852  Sterimol/L: 19.9193 
 
 Surface and Volume Properties
  Accessible surface: 680.198  Positive charged surface: 420.339  Negative charged surface: 259.86  Volume: 376.625
  Hydrophobic surface: 560.715  Hydrophilic surface: 119.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02578869
OTAVA-ZINC01992366