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ACROSORGANICS-ZINC01586750

 MMsINC code: MMs00009580
Type: Neutral
Formula: C8H16O2
SMILES:   O(C(=O)CCC)CCCC
InChI:   InChI=1/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.92086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -1.76726  SlogP: 2.1298  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.032699  Sterimol/B1: 2.17705  Sterimol/B2: 2.37528  Sterimol/B3: 2.37532
  Sterimol/B4: 3.68203  Sterimol/L: 14.606 
 
 Surface and Volume Properties
  Accessible surface: 392.515  Positive charged surface: 297.68  Negative charged surface: 94.8351  Volume: 162.125
  Hydrophobic surface: 306.171  Hydrophilic surface: 86.344
 
 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.