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ACROSORGANICS-ZINC01592422

 MMsINC code: MMs00009693
Type: Neutral
Formula: C6H15NO
SMILES:   OCCCCCCN
InChI:   InChI=1/C6H15NO/c7-5-3-1-2-4-6-8/h8H,1-7H2

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Potential Energy
Epot(MMFF94)=-0.445729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: 0.11356  SlogP: 0.4978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522738  Sterimol/B1: 2.26649  Sterimol/B2: 2.50106  Sterimol/B3: 2.59054
  Sterimol/B4: 3.12306  Sterimol/L: 12.8981 
 
 Surface and Volume Properties
  Accessible surface: 340.045  Positive charged surface: 287.826  Negative charged surface: 52.2187  Volume: 139.375
  Hydrophobic surface: 219.408  Hydrophilic surface: 120.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00009694
ACROSORGANICS-ZINC01592422