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CHEMBRIDGE-ZINC04272464

 MMsINC code: MMs00767164
Type: Neutral
Formula: C12H15NO4
SMILES:   Oc1ccc(cc1NC(=O)CCCC(O)=O)C
InChI:   InChI=1/C12H15NO4/c1-8-5-6-10(14)9(7-8)13-11(15)3-2-4-12(16)17/h5-7,14H,2-4H2,1H3,(H,13,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -1.66039  SlogP: 1.89402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275692  Sterimol/B1: 2.08656  Sterimol/B2: 2.73385  Sterimol/B3: 2.84422
  Sterimol/B4: 7.24941  Sterimol/L: 15.4422 
 
 Surface and Volume Properties
  Accessible surface: 473.588  Positive charged surface: 310.329  Negative charged surface: 163.259  Volume: 224
  Hydrophobic surface: 291.422  Hydrophilic surface: 182.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00767165
CHEMBRIDGE-ZINC04272464