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PUBCHEM-ZINC02044021

 MMsINC code: MMs02864245
Type: Neutral
Formula: C10H23NO
SMILES:   OCCN(C(CCC)CC)CC
InChI:   InChI=1/C10H23NO/c1-4-7-10(5-2)11(6-3)8-9-12/h10,12H,4-9H2,1-3H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=52.0685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.3 g/mol  logS: -1.18628  SlogP: 1.8793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.479313  Sterimol/B1: 3.85924  Sterimol/B2: 4.28107  Sterimol/B3: 4.7724
  Sterimol/B4: 4.90338  Sterimol/L: 10.0948 
 
 Surface and Volume Properties
  Accessible surface: 406.137  Positive charged surface: 318.724  Negative charged surface: 87.4131  Volume: 204.375
  Hydrophobic surface: 301.87  Hydrophilic surface: 104.267
 
 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


MMs02864246
PUBCHEM-ZINC02044021