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PUBCHEM-ZINC05133484

 MMsINC code: MMs03208398
Type: Neutral
Formula: C10H17NO2
SMILES:   OC(=O)C12CCC(CC1)(CC2)CN
InChI:   InChI=1/C10H17NO2/c11-7-9-1-4-10(5-2-9,6-3-9)8(12)13/h1-7,11H2,(H,12,13)/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.251 g/mol  logS: -0.36797  SlogP: 1.3703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260263  Sterimol/B1: 2.1434  Sterimol/B2: 3.39183  Sterimol/B3: 3.84013
  Sterimol/B4: 4.95061  Sterimol/L: 11.3339 
 
 Surface and Volume Properties
  Accessible surface: 359.484  Positive charged surface: 276.929  Negative charged surface: 82.5554  Volume: 183.75
  Hydrophobic surface: 225.576  Hydrophilic surface: 133.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.