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ACROSORGANICS-ZINC01605929

 MMsINC code: MMs00009847
Type: Ionized
Formula: C7H18NO+
SMILES:   O(CC(C)C)CCC[NH3+]
InChI:   InChI=1/C7H17NO/c1-7(2)6-9-5-3-4-8/h7H,3-6,8H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.84431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -0.33267  SlogP: 0.291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541857  Sterimol/B1: 2.09063  Sterimol/B2: 2.57268  Sterimol/B3: 3.22975
  Sterimol/B4: 4.63424  Sterimol/L: 13.0637 
 
 Surface and Volume Properties
  Accessible surface: 381.526  Positive charged surface: 336.786  Negative charged surface: 44.7405  Volume: 159.5
  Hydrophobic surface: 259.787  Hydrophilic surface: 121.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00009846
ACROSORGANICS-ZINC01605929