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NCID-ZINC01561207

 MMsINC code: MMs02223428
Type: Ionized
Formula: C9H22NO+
SMILES:   OC(C([NH3+])CCCCCC)C
InChI:   InChI=1/C9H21NO/c1-3-4-5-6-7-9(10)8(2)11/h8-9,11H,3-7,10H2,1-2H3/p+1/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=16.9088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.281 g/mol  logS: -1.97204  SlogP: 0.9481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460595  Sterimol/B1: 2.65378  Sterimol/B2: 3.08019  Sterimol/B3: 3.37497
  Sterimol/B4: 3.92989  Sterimol/L: 14.8692 
 
 Surface and Volume Properties
  Accessible surface: 427.14  Positive charged surface: 351.349  Negative charged surface: 75.7908  Volume: 193.5
  Hydrophobic surface: 292.51  Hydrophilic surface: 134.63
 
 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:


MMs02223427
NCID-ZINC01561207