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NCID-ZINC01694789

 MMsINC code: MMs02325928
Type: Neutral
Formula: C8H15NO3
SMILES:   O(C(=O)C)CCN(C(=O)C)CC
InChI:   InChI=1/C8H15NO3/c1-4-9(7(2)10)5-6-12-8(3)11/h4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -0.40722  SlogP: 0.4179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108621  Sterimol/B1: 2.80423  Sterimol/B2: 3.22399  Sterimol/B3: 3.64917
  Sterimol/B4: 4.97958  Sterimol/L: 11.9965 
 
 Surface and Volume Properties
  Accessible surface: 393.413  Positive charged surface: 275.882  Negative charged surface: 117.53  Volume: 177.5
  Hydrophobic surface: 301.66  Hydrophilic surface: 91.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.