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PUBCHEM-ZINC06037636

 MMsINC code: MMs03507697
Type: Ionized
Formula: C9H20NO+
SMILES:   OCCC[NH+]1C(CCC1C)C
InChI:   InChI=1/C9H19NO/c1-8-4-5-9(2)10(8)6-3-7-11/h8-9,11H,3-7H2,1-2H3/p+1/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.265 g/mol  logS: -0.67007  SlogP: -0.1755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158952  Sterimol/B1: 2.00646  Sterimol/B2: 2.50874  Sterimol/B3: 3.62181
  Sterimol/B4: 7.25678  Sterimol/L: 11.2447 
 
 Surface and Volume Properties
  Accessible surface: 380.814  Positive charged surface: 306.556  Negative charged surface: 74.258  Volume: 183.625
  Hydrophobic surface: 284.261  Hydrophilic surface: 96.553
 
 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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Parent related molecule:


MMs03507696
PUBCHEM-ZINC06037636