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ACROSORGANICS-ZINC01600070

 MMsINC code: MMs00009784
Type: Neutral
Formula: C8H18O3
SMILES:   O(CCCC)CCOCCO
InChI:   InChI=1/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.229 g/mol  logS: -0.71748  SlogP: 0.812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592798  Sterimol/B1: 2.47723  Sterimol/B2: 2.79989  Sterimol/B3: 3.40416
  Sterimol/B4: 5.37273  Sterimol/L: 13.9856 
 
 Surface and Volume Properties
  Accessible surface: 432.59  Positive charged surface: 372.095  Negative charged surface: 60.4943  Volume: 179
  Hydrophobic surface: 349.338  Hydrophilic surface: 83.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.