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SIAL-ZINC00402376

 MMsINC code: MMs03912615
Type: Neutral
Formula: C10H17NO
SMILES:   O=C(N)CC1C2C(CC1)CCC2
InChI:   InChI=1/C10H17NO/c11-10(12)6-8-5-4-7-2-1-3-9(7)8/h7-9H,1-6H2,(H2,11,12)/t7-,8+,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.252 g/mol  logS: -3.48069  SlogP: 1.6881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120421  Sterimol/B1: 2.81206  Sterimol/B2: 2.8702  Sterimol/B3: 3.35584
  Sterimol/B4: 5.53791  Sterimol/L: 11.647 
 
 Surface and Volume Properties
  Accessible surface: 372.572  Positive charged surface: 295.659  Negative charged surface: 76.9131  Volume: 178
  Hydrophobic surface: 271.518  Hydrophilic surface: 101.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.