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PUBCHEM-ZINC06442144

 MMsINC code: MMs03732006
Type: Neutral
Formula: C8H13NO4
SMILES:   O1CCC(NCCC(O)=O)(C)C1=O
InChI:   InChI=1/C8H13NO4/c1-8(3-5-13-7(8)12)9-4-2-6(10)11/h9H,2-5H2,1H3,(H,10,11)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -0.32123  SlogP: -0.2437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12283  Sterimol/B1: 1.969  Sterimol/B2: 2.86821  Sterimol/B3: 4.15692
  Sterimol/B4: 5.28847  Sterimol/L: 12.7589 
 
 Surface and Volume Properties
  Accessible surface: 373.033  Positive charged surface: 246.608  Negative charged surface: 126.424  Volume: 172
  Hydrophobic surface: 192.77  Hydrophilic surface: 180.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03732007
PUBCHEM-ZINC06442144