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PUBCHEM-ZINC01844025

 MMsINC code: MMs02822943
Type: Neutral
Formula: C9H17NO
SMILES:   O=C1NC(CC(CC1)(C)C)C
InChI:   InChI=1/C9H17NO/c1-7-6-9(2,3)5-4-8(11)10-7/h7H,4-6H2,1-3H3,(H,10,11)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -1.75683  SlogP: 1.7012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322138  Sterimol/B1: 2.4611  Sterimol/B2: 3.2706  Sterimol/B3: 3.55465
  Sterimol/B4: 6.07455  Sterimol/L: 9.59171 
 
 Surface and Volume Properties
  Accessible surface: 346.59  Positive charged surface: 239.415  Negative charged surface: 107.175  Volume: 168.25
  Hydrophobic surface: 227.574  Hydrophilic surface: 119.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.