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NCID-ZINC01577212

 MMsINC code: MMs02235506
Type: Neutral
Formula: C10H19NO2
SMILES:   O=C1CC(CCC1C(NO)(C)C)C
InChI:   InChI=1/C10H19NO2/c1-7-4-5-8(9(12)6-7)10(2,3)11-13/h7-8,11,13H,4-6H2,1-3H3/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.267 g/mol  logS: -1.29228  SlogP: 1.7491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29697  Sterimol/B1: 2.61253  Sterimol/B2: 3.04379  Sterimol/B3: 4.33491
  Sterimol/B4: 4.8847  Sterimol/L: 10.102 
 
 Surface and Volume Properties
  Accessible surface: 376.497  Positive charged surface: 271.873  Negative charged surface: 104.625  Volume: 193.875
  Hydrophobic surface: 244.92  Hydrophilic surface: 131.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.