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OTAVA-ZINC05548996

 MMsINC code: MMs02599715
Type: Neutral
Formula: C23H17NO3
SMILES:   O1c2c(cccc2)/C(=N/c2ccc(OC(=O)C)cc2)/C=C1c1ccccc1
InChI:   InChI=1/C23H17NO3/c1-16(25)26-19-13-11-18(12-14-19)24-21-15-23(17-7-3-2-4-8-17)27-22-10-6-5-9-20(21)22/h2-15H,1H3/b24-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.393 g/mol  logS: -6.82064  SlogP: 5.1662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239401  Sterimol/B1: 2.52541  Sterimol/B2: 3.5719  Sterimol/B3: 6.59586
  Sterimol/B4: 7.39571  Sterimol/L: 16.9897 
 
 Surface and Volume Properties
  Accessible surface: 624.458  Positive charged surface: 345.503  Negative charged surface: 278.955  Volume: 346.125
  Hydrophobic surface: 568.779  Hydrophilic surface: 55.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.