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ACROSORGANICS-ZINC02041110

 MMsINC code: MMs00012740
Type: Neutral
Formula: C8H16O2
SMILES:   O(C(=O)CCCCCC)C
InChI:   InChI=1/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -2.26872  SlogP: 2.1298  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.036433  Sterimol/B1: 2.37511  Sterimol/B2: 2.37578  Sterimol/B3: 2.50999
  Sterimol/B4: 3.35489  Sterimol/L: 14.6193 
 
 Surface and Volume Properties
  Accessible surface: 385.514  Positive charged surface: 309.268  Negative charged surface: 76.2464  Volume: 164.375
  Hydrophobic surface: 319.408  Hydrophilic surface: 66.106
 
 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.