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PUBCHEM-ZINC05730033

 MMsINC code: MMs03362210
Type: Neutral
Formula: C10H17NO
SMILES:   O\N=C\1/C2CC(C/1)C(C)(C)C2C
InChI:   InChI=1/C10H17NO/c1-6-8-4-7(10(6,2)3)5-9(8)11-12/h6-8,12H,4-5H2,1-3H3/b11-9-/t6-,7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.252 g/mol  logS: -2.21394  SlogP: 2.5187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.400562  Sterimol/B1: 2.27391  Sterimol/B2: 2.94372  Sterimol/B3: 4.1175
  Sterimol/B4: 6.096  Sterimol/L: 10.6596 
 
 Surface and Volume Properties
  Accessible surface: 352.165  Positive charged surface: 246.145  Negative charged surface: 106.02  Volume: 178.5
  Hydrophobic surface: 231.78  Hydrophilic surface: 120.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.