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ACROSORGANICS-ZINC02516850

 MMsINC code: MMs00013871
Type: Ionized
Formula: C7H16NO+
SMILES:   OCC1CCCCC1[NH3+]
InChI:   InChI=1/C7H15NO/c8-7-4-2-1-3-6(7)5-9/h6-7,9H,1-5,8H2/p+1/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=11.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.211 g/mol  logS: -0.40067  SlogP: -0.2206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279191  Sterimol/B1: 2.2242  Sterimol/B2: 2.82287  Sterimol/B3: 3.44636
  Sterimol/B4: 5.53261  Sterimol/L: 9.48285 
 
 Surface and Volume Properties
  Accessible surface: 317.444  Positive charged surface: 267.703  Negative charged surface: 49.7406  Volume: 144.375
  Hydrophobic surface: 221.746  Hydrophilic surface: 95.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00013870
ACROSORGANICS-ZINC02516850