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ASINEX-ZINC04512133

 MMsINC code: MMs00346632
Type: Ionized
Formula: C12H12NO4-
SMILES:   O1N=C(CC1(C(=O)[O-])C)c1ccc(OC)cc1
InChI:   InChI=1/C12H13NO4/c1-12(11(14)15)7-10(13-17-12)8-3-5-9(16-2)6-4-8/h3-6H,7H2,1-2H3,(H,14,15)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.231 g/mol  logS: -2.58198  SlogP: 0.3282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054685  Sterimol/B1: 2.02188  Sterimol/B2: 3.87882  Sterimol/B3: 4.05997
  Sterimol/B4: 4.14793  Sterimol/L: 15.1242 
 
 Surface and Volume Properties
  Accessible surface: 435.571  Positive charged surface: 252.332  Negative charged surface: 183.239  Volume: 215.375
  Hydrophobic surface: 291.044  Hydrophilic surface: 144.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00346631
ASINEX-ZINC04512133