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ENAMINE-ZINC00294572

 MMsINC code: MMs01228167
Type: Ionized
Formula: C8H12NO4-
SMILES:   O1CCN(CC1)C(=O)CCC(=O)[O-]
InChI:   InChI=1/C8H13NO4/c10-7(1-2-8(11)12)9-3-5-13-6-4-9/h1-6H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.187 g/mol  logS: 0.03127  SlogP: -1.6247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773924  Sterimol/B1: 2.58345  Sterimol/B2: 2.68283  Sterimol/B3: 3.41569
  Sterimol/B4: 5.23508  Sterimol/L: 12.5797 
 
 Surface and Volume Properties
  Accessible surface: 375.086  Positive charged surface: 261.695  Negative charged surface: 113.391  Volume: 170.625
  Hydrophobic surface: 228.542  Hydrophilic surface: 146.544
 
 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:


MMs01228166
ENAMINE-ZINC00294572