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ENAMINE-ZINC00294572

 MMsINC code: MMs01228166
Type: Neutral
Formula: C8H13NO4
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: 0.29172  SlogP: -0.29  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695665  Sterimol/B1: 2.52209  Sterimol/B2: 2.70094  Sterimol/B3: 3.45469
  Sterimol/B4: 5.30323  Sterimol/L: 12.7915 
 
 Surface and Volume Properties
  Accessible surface: 379.871  Positive charged surface: 290.112  Negative charged surface: 89.7586  Volume: 172.125
  Hydrophobic surface: 236.596  Hydrophilic surface: 143.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01228167
ENAMINE-ZINC00294572