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ACROSORGANICS-ZINC02041048

 MMsINC code: MMs00012710
Type: Neutral
Formula: C12H26O3
SMILES:   O(CCCC)CCOCCOCCCC
InChI:   InChI=1/C12H26O3/c1-3-5-7-13-9-11-15-12-10-14-8-6-4-2/h3-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.337 g/mol  logS: -2.10686  SlogP: 2.6364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697717  Sterimol/B1: 2.17581  Sterimol/B2: 2.53287  Sterimol/B3: 4.40575
  Sterimol/B4: 7.13477  Sterimol/L: 16.6389 
 
 Surface and Volume Properties
  Accessible surface: 566.087  Positive charged surface: 482.402  Negative charged surface: 83.6853  Volume: 253.375
  Hydrophobic surface: 505.267  Hydrophilic surface: 60.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.