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ACROSORGANICS-ZINC02165182

 MMsINC code: MMs00013002
Type: Neutral
Formula: C7H17NO
SMILES:   O(CCCC)CCCN
InChI:   InChI=1/C7H17NO/c1-2-3-6-9-7-4-5-8/h2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.80927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: -0.67051  SlogP: 1.1519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370615  Sterimol/B1: 2.25774  Sterimol/B2: 2.54065  Sterimol/B3: 2.54589
  Sterimol/B4: 3.17133  Sterimol/L: 14.3308 
 
 Surface and Volume Properties
  Accessible surface: 381.968  Positive charged surface: 323.686  Negative charged surface: 58.2822  Volume: 157
  Hydrophobic surface: 285.768  Hydrophilic surface: 96.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00013003
ACROSORGANICS-ZINC02165182