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ACROSORGANICS-ZINC02534768

 MMsINC code: MMs00014000
Type: Neutral
Formula: C8H14O3
SMILES:   O(C(=O)CCCC(=O)C)CC
InChI:   InChI=1/C8H14O3/c1-3-11-8(10)6-4-5-7(2)9/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.35186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.63024  SlogP: 1.3088  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0299669  Sterimol/B1: 2.27906  Sterimol/B2: 2.37518  Sterimol/B3: 2.51264
  Sterimol/B4: 3.81867  Sterimol/L: 14.5051 
 
 Surface and Volume Properties
  Accessible surface: 394.954  Positive charged surface: 280.707  Negative charged surface: 114.248  Volume: 163.125
  Hydrophobic surface: 292.409  Hydrophilic surface: 102.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.