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PUBCHEM-ZINC05967172

 MMsINC code: MMs03466964
Type: Ionized
Formula: C9H18NO+
SMILES:   O(C)C1CC2[NH+](C(C1)CC2)C
InChI:   InChI=1/C9H17NO/c1-10-7-3-4-8(10)6-9(5-7)11-2/h7-9H,3-6H2,1-2H3/p+1/t7-,8+,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.249 g/mol  logS: -0.71144  SlogP: -0.1591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297723  Sterimol/B1: 3.33528  Sterimol/B2: 3.86921  Sterimol/B3: 3.89418
  Sterimol/B4: 4.12471  Sterimol/L: 10.5196 
 
 Surface and Volume Properties
  Accessible surface: 350.245  Positive charged surface: 319.217  Negative charged surface: 31.0282  Volume: 173.375
  Hydrophobic surface: 317.009  Hydrophilic surface: 33.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03466963
PUBCHEM-ZINC05967172