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ENAMINE-ZINC03335018

 MMsINC code: MMs01379250
Type: Neutral
Formula: C13H11NO3
SMILES:   OC(=O)CNC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C13H11NO3/c15-12(16)8-14-13(17)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,14,17)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.235 g/mol  logS: -3.40473  SlogP: 1.6542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00424734  Sterimol/B1: 2.37426  Sterimol/B2: 2.37585  Sterimol/B3: 3.63788
  Sterimol/B4: 4.52353  Sterimol/L: 15.4323 
 
 Surface and Volume Properties
  Accessible surface: 445.484  Positive charged surface: 234.176  Negative charged surface: 200.237  Volume: 214.125
  Hydrophobic surface: 295.009  Hydrophilic surface: 150.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01379251
ENAMINE-ZINC03335018