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ASINEX-ZINC01688948

 MMsINC code: MMs00255759
Type: Ionized
Formula: C7H8NO4-
SMILES:   O=C1N(CCC(=O)[O-])C(=O)CC1
InChI:   InChI=1/C7H9NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h1-4H2,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.3051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.144 g/mol  logS: -0.09532  SlogP: -1.7246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122573  Sterimol/B1: 2.84507  Sterimol/B2: 3.01336  Sterimol/B3: 3.28522
  Sterimol/B4: 4.80424  Sterimol/L: 10.6572 
 
 Surface and Volume Properties
  Accessible surface: 339.529  Positive charged surface: 182.062  Negative charged surface: 157.467  Volume: 145.125
  Hydrophobic surface: 158.589  Hydrophilic surface: 180.94
 
 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:


MMs00255758
ASINEX-ZINC01688948