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IBS-ZINC02481219

 MMsINC code: MMs01869247
Type: Neutral
Formula: C10H17NO2
SMILES:   O=C1CC(CC(NCCO)=C1)(C)C
InChI:   InChI=1/C10H17NO2/c1-10(2)6-8(11-3-4-12)5-9(13)7-10/h5,11-12H,3-4,6-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.251 g/mol  logS: -1.20255  SlogP: 0.8413  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119094  Sterimol/B1: 2.45146  Sterimol/B2: 2.91416  Sterimol/B3: 3.7955
  Sterimol/B4: 6.15791  Sterimol/L: 12.1188 
 
 Surface and Volume Properties
  Accessible surface: 401.576  Positive charged surface: 286.44  Negative charged surface: 115.136  Volume: 188.75
  Hydrophobic surface: 250.708  Hydrophilic surface: 150.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.