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CHEMBRIDGE-ZINC02963905

MMsINC code: MMs00743795

Type: Neutral
Formula: C9H17NO3
SMILES:   O1CCN(CC1)CCCOC(=O)C
InChI:   InChI=1/C9H17NO3/c1-9(11)13-6-2-3-10-4-7-12-8-5-10/h2-8H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.8276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -0.39721  SlogP: 0.2718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483614  Sterimol/B1: 2.7711  Sterimol/B2: 3.38552  Sterimol/B3: 3.44414
  Sterimol/B4: 4.15177  Sterimol/L: 14.4397 
 
 Surface and Volume Properties
  Accessible surface: 421.092  Positive charged surface: 340.912  Negative charged surface: 80.1807  Volume: 190.625
  Hydrophobic surface: 358.913  Hydrophilic surface: 62.179
 
 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


MMs00743796
CHEMBRIDGE-ZINC02963905