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PUBCHEM-ZINC00969137

 MMsINC code: MMs02746313
Type: Neutral
Formula: C14H15NO3
SMILES:   OC(=O)c1c2c([nH]c1C(=O)C(CC)C)cccc2
InChI:   InChI=1/C14H15NO3/c1-3-8(2)13(16)12-11(14(17)18)9-6-4-5-7-10(9)15-12/h4-8,15H,3H2,1-2H3,(H,17,18)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.278 g/mol  logS: -3.02813  SlogP: 3.0949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064722  Sterimol/B1: 2.43287  Sterimol/B2: 3.91387  Sterimol/B3: 4.1688
  Sterimol/B4: 6.30406  Sterimol/L: 14.3429 
 
 Surface and Volume Properties
  Accessible surface: 469.799  Positive charged surface: 258.403  Negative charged surface: 205.291  Volume: 236.125
  Hydrophobic surface: 305.514  Hydrophilic surface: 164.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02746314
PUBCHEM-ZINC00969137