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NCID-ZINC01716757

 MMsINC code: MMs02342324
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3997 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: 0.274833  Sterimol/B1: 2.25052  Sterimol/B2: 3.5629  Sterimol/B3: 4.9134
  Sterimol/B4: 5.16667  Sterimol/L: 9.94658 
 
 Surface and Volume Properties
  Accessible surface: 375.393  Positive charged surface: 283.621  Negative charged surface: 91.7725  Volume: 182
  Hydrophobic surface: 296.692  Hydrophilic surface: 78.701
 
 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.