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ASINEX-ZINC00095923

 MMsINC code: MMs00074086
Type: Ionized
Formula: C12H12NO3-
SMILES:   O(C)c1cc2c(n(C)c(C)c2C(=O)[O-])cc1
InChI:   InChI=1/C12H13NO3/c1-7-11(12(14)15)9-6-8(16-3)4-5-10(9)13(7)2/h4-6H,1-3H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.232 g/mol  logS: -2.16241  SlogP: 1.21802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212227  Sterimol/B1: 2.36557  Sterimol/B2: 2.49149  Sterimol/B3: 4.78188
  Sterimol/B4: 5.0063  Sterimol/L: 12.8545 
 
 Surface and Volume Properties
  Accessible surface: 420.958  Positive charged surface: 268.089  Negative charged surface: 147.305  Volume: 209.5
  Hydrophobic surface: 323.215  Hydrophilic surface: 97.743
 
 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:


MMs00074085
ASINEX-ZINC00095923