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ASINEX-ZINC00164126

 MMsINC code: MMs00083372
Type: Ionized
Formula: C9H6NO4-
SMILES:   O1c2c(N(CC(=O)[O-])C1=O)cccc2
InChI:   InChI=1/C9H7NO4/c11-8(12)5-10-6-3-1-2-4-7(6)14-9(10)13/h1-4H,5H2,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.15 g/mol  logS: -2.31266  SlogP: -0.2447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700707  Sterimol/B1: 2.68382  Sterimol/B2: 2.7542  Sterimol/B3: 3.69214
  Sterimol/B4: 5.98071  Sterimol/L: 10.3009 
 
 Surface and Volume Properties
  Accessible surface: 346.915  Positive charged surface: 163.922  Negative charged surface: 182.994  Volume: 162.5
  Hydrophobic surface: 195.742  Hydrophilic surface: 151.173
 
 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:


MMs00083371
ASINEX-ZINC00164126