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PUBCHEM-ZINC05972837

 MMsINC code: MMs03468358
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(C(N)CC(C)C)CCC
InChI:   InChI=1/C9H19NO/c1-4-5-9(11)8(10)6-7(2)3/h7-8H,4-6,10H2,1-3H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=24.2195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -1.89702  SlogP: 1.729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125318  Sterimol/B1: 2.41673  Sterimol/B2: 3.48211  Sterimol/B3: 3.49518
  Sterimol/B4: 5.34457  Sterimol/L: 12.7639 
 
 Surface and Volume Properties
  Accessible surface: 400.571  Positive charged surface: 297.189  Negative charged surface: 103.382  Volume: 183.875
  Hydrophobic surface: 259.728  Hydrophilic surface: 140.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03468359
PUBCHEM-ZINC05972837