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CHEMBRIDGE-ZINC01770651

 MMsINC code: MMs00695947
Type: Neutral
Formula: C12H15NO4
SMILES:   O(CCCC)C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C12H15NO4/c1-2-3-8-17-12(16)13-10-7-5-4-6-9(10)11(14)15/h4-7H,2-3,8H2,1H3,(H,13,16)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -2.67739  SlogP: 2.7334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161519  Sterimol/B1: 2.63623  Sterimol/B2: 2.89646  Sterimol/B3: 4.69124
  Sterimol/B4: 5.10759  Sterimol/L: 15.7695 
 
 Surface and Volume Properties
  Accessible surface: 479.537  Positive charged surface: 319.681  Negative charged surface: 159.856  Volume: 225.625
  Hydrophobic surface: 318.722  Hydrophilic surface: 160.815
 
 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


MMs00695948
CHEMBRIDGE-ZINC01770651