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ACROSORGANICS-ZINC03860614

 MMsINC code: MMs00015490
Type: Neutral
Formula: C8H18O
SMILES:   OC(C(CCC)C)CC
InChI:   InChI=1/C8H18O/c1-4-6-7(3)8(9)5-2/h7-9H,4-6H2,1-3H3/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.231 g/mol  logS: -1.67817  SlogP: 2.1935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111141  Sterimol/B1: 2.52573  Sterimol/B2: 3.09171  Sterimol/B3: 3.19708
  Sterimol/B4: 4.22648  Sterimol/L: 12.2362 
 
 Surface and Volume Properties
  Accessible surface: 351.836  Positive charged surface: 260.463  Negative charged surface: 91.3735  Volume: 160.125
  Hydrophobic surface: 255.951  Hydrophilic surface: 95.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.