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ACROSORGANICS-ZINC02003567

 MMsINC code: MMs00012258
Type: Neutral
Formula: C7H16O
SMILES:   OC(CCCC)CC
InChI:   InChI=1/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.00889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.4764  SlogP: 1.9475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871553  Sterimol/B1: 2.69205  Sterimol/B2: 3.00082  Sterimol/B3: 3.06372
  Sterimol/B4: 3.29595  Sterimol/L: 12.2334 
 
 Surface and Volume Properties
  Accessible surface: 342.756  Positive charged surface: 264.295  Negative charged surface: 78.4607  Volume: 144.75
  Hydrophobic surface: 259.446  Hydrophilic surface: 83.31
 
 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.