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ASINEX-ZINC03883106

 MMsINC code: MMs00291814
Type: Ionized
Formula: C13H13N2O4-
SMILES:   O(C)c1cc(OC)ccc1-c1n[nH]c(C(=O)[O-])c1C
InChI:   InChI=1/C13H14N2O4/c1-7-11(14-15-12(7)13(16)17)9-5-4-8(18-2)6-10(9)19-3/h4-6H,1-3H3,(H,14,15)(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.257 g/mol  logS: -2.8601  SlogP: 0.76582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126114  Sterimol/B1: 2.19794  Sterimol/B2: 4.12264  Sterimol/B3: 4.75058
  Sterimol/B4: 5.36155  Sterimol/L: 15.0763 
 
 Surface and Volume Properties
  Accessible surface: 470.266  Positive charged surface: 312.511  Negative charged surface: 157.755  Volume: 238.5
  Hydrophobic surface: 316.154  Hydrophilic surface: 154.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00291813
ASINEX-ZINC03883106