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ACROSORGANICS-ZINC02031629

 MMsINC code: MMs00012481
Type: Neutral
Formula: C7H16O
SMILES:   OC(CCC(C)C)C
InChI:   InChI=1/C7H16O/c1-6(2)4-5-7(3)8/h6-8H,4-5H2,1-3H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.78985  SlogP: 1.8034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134089  Sterimol/B1: 2.36126  Sterimol/B2: 2.75394  Sterimol/B3: 3.43019
  Sterimol/B4: 4.32562  Sterimol/L: 10.9895 
 
 Surface and Volume Properties
  Accessible surface: 333.316  Positive charged surface: 251.502  Negative charged surface: 81.8142  Volume: 143.125
  Hydrophobic surface: 227.754  Hydrophilic surface: 105.562
 
 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.