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ACROSORGANICS-ZINC02140970

 MMsINC code: MMs00012889
Type: Ionized
Formula: C9H22NO+
SMILES:   OC(CCC[NH+](CC)CC)C
InChI:   InChI=1/C9H21NO/c1-4-10(5-2)8-6-7-9(3)11/h9,11H,4-8H2,1-3H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.281 g/mol  logS: -0.64667  SlogP: 0.0721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10845  Sterimol/B1: 2.21034  Sterimol/B2: 2.86299  Sterimol/B3: 3.85398
  Sterimol/B4: 6.71467  Sterimol/L: 12.3829 
 
 Surface and Volume Properties
  Accessible surface: 421.214  Positive charged surface: 338.54  Negative charged surface: 82.6735  Volume: 198
  Hydrophobic surface: 301.809  Hydrophilic surface: 119.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00012888
ACROSORGANICS-ZINC02140970