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ACROSORGANICS-ZINC01683479

 MMsINC code: MMs00010834
Type: Neutral
Formula: C8H16O2
SMILES:   O(C(=O)C)CCCCCC
InChI:   InChI=1/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.11346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -2.08071  SlogP: 2.1298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035256  Sterimol/B1: 2.37591  Sterimol/B2: 2.5128  Sterimol/B3: 2.53466
  Sterimol/B4: 3.65115  Sterimol/L: 14.5366 
 
 Surface and Volume Properties
  Accessible surface: 389.942  Positive charged surface: 286.752  Negative charged surface: 103.19  Volume: 165.375
  Hydrophobic surface: 318.89  Hydrophilic surface: 71.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.