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CHEMBRIDGE-ZINC02454766

 MMsINC code: MMs00709405
Type: Neutral
Formula: C13H11NO3
SMILES:   OC(=O)CNC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C13H11NO3/c15-12(16)8-14-13(17)11-7-3-5-9-4-1-2-6-10(9)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)=64.9905 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: 0.00582257  Sterimol/B1: 2.22327  Sterimol/B2: 2.51917  Sterimol/B3: 3.39682
  Sterimol/B4: 6.38086  Sterimol/L: 14.472 
 
 Surface and Volume Properties
  Accessible surface: 437.478  Positive charged surface: 234.362  Negative charged surface: 192.044  Volume: 213.125
  Hydrophobic surface: 295.15  Hydrophilic surface: 142.328
 
 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


MMs00709406
CHEMBRIDGE-ZINC02454766