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ACROSORGANICS-ZINC01699273

 MMsINC code: MMs00011317
Type: Neutral
Formula: C8H14O4
SMILES:   O(CC#CCOCCO)CCO
InChI:   InChI=1/C8H14O4/c9-3-7-11-5-1-2-6-12-8-4-10/h9-10H,3-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -0.39898  SlogP: -0.992392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304436  Sterimol/B1: 2.37524  Sterimol/B2: 2.77881  Sterimol/B3: 3.00028
  Sterimol/B4: 3.5064  Sterimol/L: 15.4129 
 
 Surface and Volume Properties
  Accessible surface: 439.798  Positive charged surface: 342.007  Negative charged surface: 97.7909  Volume: 178.125
  Hydrophobic surface: 258.523  Hydrophilic surface: 181.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.