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NCID-ZINC01561204

 MMsINC code: MMs02223421
Type: Neutral
Formula: C9H21NO
SMILES:   OC(C(N)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/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=14.0119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.273 g/mol  logS: -1.99643  SlogP: 1.6649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505157  Sterimol/B1: 2.65661  Sterimol/B2: 3.08029  Sterimol/B3: 3.45673
  Sterimol/B4: 3.82523  Sterimol/L: 14.7384 
 
 Surface and Volume Properties
  Accessible surface: 415.274  Positive charged surface: 331.58  Negative charged surface: 83.6936  Volume: 189.125
  Hydrophobic surface: 285.311  Hydrophilic surface: 129.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02223422
NCID-ZINC01561204