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NCID-ZINC02048401

 MMsINC code: MMs02380035
Type: Neutral
Formula: C10H17NO4
SMILES:   O1CCN(CC)C(=O)C1CC(OCC)=O
InChI:   InChI=1/C10H17NO4/c1-3-11-5-6-15-8(10(11)13)7-9(12)14-4-2/h8H,3-7H2,1-2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.249 g/mol  logS: -0.89311  SlogP: 0.1869  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.055352  Sterimol/B1: 2.16472  Sterimol/B2: 2.42557  Sterimol/B3: 3.79267
  Sterimol/B4: 6.17444  Sterimol/L: 14.6381 
 
 Surface and Volume Properties
  Accessible surface: 450.754  Positive charged surface: 345.794  Negative charged surface: 104.96  Volume: 210.75
  Hydrophobic surface: 335.604  Hydrophilic surface: 115.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.