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PUBCHEM-ZINC06491847

 MMsINC code: MMs03765479
Type: Neutral
Formula: C9H19NO
SMILES:   OCC(N1CCCCCC1)C
InChI:   InChI=1/C9H19NO/c1-9(8-11)10-6-4-2-3-5-7-10/h9,11H,2-8H2,1H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=49.7271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.56902  SlogP: 1.2432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209359  Sterimol/B1: 2.50659  Sterimol/B2: 2.80292  Sterimol/B3: 3.63101
  Sterimol/B4: 5.41019  Sterimol/L: 10.1231 
 
 Surface and Volume Properties
  Accessible surface: 359.48  Positive charged surface: 297.022  Negative charged surface: 62.4578  Volume: 176.625
  Hydrophobic surface: 299.569  Hydrophilic surface: 59.911
 
 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


MMs03765480
PUBCHEM-ZINC06491847