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CHEMBLOCK-ZINC01076059

 MMsINC code: MMs00514327
Type: Ionized
Formula: C8H12NO4-
SMILES:   O(CC)C(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C8H13NO4/c1-2-13-8(12)9-5-3-4-6(9)7(10)11/h6H,2-5H2,1H3,(H,10,11)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=18.7747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.187 g/mol  logS: -0.86982  SlogP: -0.6428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844978  Sterimol/B1: 3.09461  Sterimol/B2: 3.33898  Sterimol/B3: 3.54168
  Sterimol/B4: 5.05511  Sterimol/L: 11.7739 
 
 Surface and Volume Properties
  Accessible surface: 387.589  Positive charged surface: 258.874  Negative charged surface: 128.715  Volume: 171.375
  Hydrophobic surface: 253.533  Hydrophilic surface: 134.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00514326
CHEMBLOCK-ZINC01076059