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ASINEX-ZINC00052711

 MMsINC code: MMs00065606
Type: Ionized
Formula: C13H14NO3-
SMILES:   O(CC)c1cc2c(n(C)c(C)c2C(=O)[O-])cc1
InChI:   InChI=1/C13H15NO3/c1-4-17-9-5-6-11-10(7-9)12(13(15)16)8(2)14(11)3/h5-7H,4H2,1-3H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.259 g/mol  logS: -2.48962  SlogP: 1.60812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018771  Sterimol/B1: 2.39756  Sterimol/B2: 2.45698  Sterimol/B3: 4.82436
  Sterimol/B4: 4.87556  Sterimol/L: 14.1281 
 
 Surface and Volume Properties
  Accessible surface: 453.798  Positive charged surface: 281.199  Negative charged surface: 166.652  Volume: 228.375
  Hydrophobic surface: 335.393  Hydrophilic surface: 118.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00065605
ASINEX-ZINC00052711