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NCID-ZINC05082932

 MMsINC code: MMs02438219
Type: Neutral
Formula: C9H19NO
SMILES:   O1CC(NC1(CC)CC)CC
InChI:   InChI=1/C9H19NO/c1-4-8-7-11-9(5-2,6-3)10-8/h8,10H,4-7H2,1-3H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -1.29186  SlogP: 1.9011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313703  Sterimol/B1: 2.19826  Sterimol/B2: 4.24622  Sterimol/B3: 4.64572
  Sterimol/B4: 5.15774  Sterimol/L: 9.95672 
 
 Surface and Volume Properties
  Accessible surface: 373.656  Positive charged surface: 284.775  Negative charged surface: 88.8815  Volume: 181.25
  Hydrophobic surface: 295.934  Hydrophilic surface: 77.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.