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SPECS-ZINC04568138

 MMsINC code: MMs03939237
Type: Neutral
Formula: C17H13NO2
SMILES:   OC(=O)c1ccc(nc1C)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H13NO2/c1-11-13(17(19)20)9-10-16(18-11)15-8-4-6-12-5-2-3-7-14(12)15/h2-10H,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.296 g/mol  logS: -4.68259  SlogP: 3.90842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479706  Sterimol/B1: 2.25544  Sterimol/B2: 2.96198  Sterimol/B3: 3.88016
  Sterimol/B4: 6.78238  Sterimol/L: 14.4273 
 
 Surface and Volume Properties
  Accessible surface: 479.089  Positive charged surface: 265.069  Negative charged surface: 199.165  Volume: 254.75
  Hydrophobic surface: 387.155  Hydrophilic surface: 91.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03939238
SPECS-ZINC04568138