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ASINEX-ZINC00091803

 MMsINC code: MMs00073477
Type: Ionized
Formula: C13H12NO4-
SMILES:   o1nc(C)c(COc2ccc(cc2)C(=O)[O-])c1C
InChI:   InChI=1/C13H13NO4/c1-8-12(9(2)18-14-8)7-17-11-5-3-10(4-6-11)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=36.3648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.242 g/mol  logS: -2.70614  SlogP: 1.50034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574573  Sterimol/B1: 2.26886  Sterimol/B2: 2.36796  Sterimol/B3: 3.83697
  Sterimol/B4: 6.55224  Sterimol/L: 14.5912 
 
 Surface and Volume Properties
  Accessible surface: 460.988  Positive charged surface: 226.025  Negative charged surface: 234.963  Volume: 227.75
  Hydrophobic surface: 334.079  Hydrophilic surface: 126.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00073476
ASINEX-ZINC00091803