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AURORAFEINCHEMIE-ZINC02551494

 MMsINC code: MMs00454220
Type: Neutral
Formula: C9H15NO4
SMILES:   O1CCN(CC1)C(=O)CC(OCC)=O
InChI:   InChI=1/C9H15NO4/c1-2-14-9(12)7-8(11)10-3-5-13-6-4-10/h2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.222 g/mol  logS: -0.5659  SlogP: -0.2016  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.046328  Sterimol/B1: 2.93159  Sterimol/B2: 3.23492  Sterimol/B3: 3.53296
  Sterimol/B4: 4.19706  Sterimol/L: 14.2355 
 
 Surface and Volume Properties
  Accessible surface: 413.654  Positive charged surface: 329.578  Negative charged surface: 84.0764  Volume: 191.625
  Hydrophobic surface: 313.433  Hydrophilic surface: 100.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.