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PUBCHEM-ZINC04102230

 MMsINC code: MMs03091721
Type: Neutral
Formula: C8H13NO3
SMILES:   O1CCC(NC(=O)CCC)C1=O
InChI:   InChI=1/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -1.24624  SlogP: 0.2182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669442  Sterimol/B1: 2.68326  Sterimol/B2: 2.99812  Sterimol/B3: 3.22853
  Sterimol/B4: 4.16061  Sterimol/L: 13.2048 
 
 Surface and Volume Properties
  Accessible surface: 376.411  Positive charged surface: 270.263  Negative charged surface: 106.147  Volume: 166.625
  Hydrophobic surface: 248.038  Hydrophilic surface: 128.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.