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ACROSORGANICS-ZINC01605929

 MMsINC code: MMs00009846
Type: Neutral
Formula: C7H17NO
SMILES:   O(CC(C)C)CCCN
InChI:   InChI=1/C7H17NO/c1-7(2)6-9-5-3-4-8/h7H,3-6,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.68274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: -0.35706  SlogP: 1.0078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584144  Sterimol/B1: 2.08915  Sterimol/B2: 2.55424  Sterimol/B3: 3.28383
  Sterimol/B4: 4.62476  Sterimol/L: 13.0418 
 
 Surface and Volume Properties
  Accessible surface: 373.432  Positive charged surface: 309.603  Negative charged surface: 63.8282  Volume: 155.875
  Hydrophobic surface: 262.794  Hydrophilic surface: 110.638
 
 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


MMs00009847
ACROSORGANICS-ZINC01605929