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NCID-ZINC00174796

 MMsINC code: MMs02213647
Type: Neutral
Formula: C9H18NO+
SMILES:   OC1CC2[N+](C(C1)CC2)(C)C
InChI:   InChI=1/C9H18NO/c1-10(2)7-3-4-8(10)6-9(11)5-7/h7-9,11H,3-6H2,1-2H3/q+1/t7-,8+,9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.249 g/mol  logS: -0.26027  SlogP: 0.7485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.465986  Sterimol/B1: 1.969  Sterimol/B2: 3.6333  Sterimol/B3: 3.72054
  Sterimol/B4: 5.66091  Sterimol/L: 9.48133 
 
 Surface and Volume Properties
  Accessible surface: 335.131  Positive charged surface: 280.989  Negative charged surface: 54.1416  Volume: 166.75
  Hydrophobic surface: 252.768  Hydrophilic surface: 82.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.