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NCID-ZINC01592401

 MMsINC code: MMs02246944
Type: Neutral
Formula: C7H16O
SMILES:   OC(C(CC)CC)C
InChI:   InChI=1/C7H16O/c1-4-7(5-2)6(3)8/h6-8H,4-5H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.4764  SlogP: 1.8034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27874  Sterimol/B1: 2.29213  Sterimol/B2: 2.79645  Sterimol/B3: 3.58372
  Sterimol/B4: 6.50344  Sterimol/L: 8.87156 
 
 Surface and Volume Properties
  Accessible surface: 323.861  Positive charged surface: 239.426  Negative charged surface: 84.4354  Volume: 142.75
  Hydrophobic surface: 219.832  Hydrophilic surface: 104.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.