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PUBCHEM-ZINC02166949

 MMsINC code: MMs02879135
Type: Ionized
Formula: C9H22NO2+
SMILES:   OC(C[NH+](CCC)CCC)CO
InChI:   InChI=1/C9H21NO2/c1-3-5-10(6-4-2)7-9(12)8-11/h9,11-12H,3-8H2,1-2H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.28 g/mol  logS: -0.11692  SlogP: -0.9555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166284  Sterimol/B1: 2.34695  Sterimol/B2: 2.97642  Sterimol/B3: 3.66225
  Sterimol/B4: 8.72491  Sterimol/L: 11.4626 
 
 Surface and Volume Properties
  Accessible surface: 429.734  Positive charged surface: 352.379  Negative charged surface: 77.3552  Volume: 201.125
  Hydrophobic surface: 299.971  Hydrophilic surface: 129.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02879134
PUBCHEM-ZINC02166949