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ASINEX-ZINC00188424

 MMsINC code: MMs00088171
Type: Ionized
Formula: C12H14NO3-
SMILES:   O=C(Nc1c(cccc1C)C)CCC(=O)[O-]
InChI:   InChI=1/C12H15NO3/c1-8-4-3-5-9(2)12(8)13-10(14)6-7-11(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.248 g/mol  logS: -1.92804  SlogP: 0.77204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344689  Sterimol/B1: 2.26242  Sterimol/B2: 2.35515  Sterimol/B3: 3.17496
  Sterimol/B4: 7.22631  Sterimol/L: 14.502 
 
 Surface and Volume Properties
  Accessible surface: 443.707  Positive charged surface: 253.478  Negative charged surface: 190.228  Volume: 215.625
  Hydrophobic surface: 318.427  Hydrophilic surface: 125.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00088170
ASINEX-ZINC00188424