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PUBCHEM-ZINC05840541

 MMsINC code: MMs03410534
Type: Neutral
Formula: C12H22O3
SMILES:   O(C1CC(O)CC(O)C1)C1CCCCC1
InChI:   InChI=1/C12H22O3/c13-9-6-10(14)8-12(7-9)15-11-4-2-1-3-5-11/h9-14H,1-8H2/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.305 g/mol  logS: -1.55339  SlogP: 1.61  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846067  Sterimol/B1: 3.1978  Sterimol/B2: 3.27448  Sterimol/B3: 3.66071
  Sterimol/B4: 4.12131  Sterimol/L: 13.185 
 
 Surface and Volume Properties
  Accessible surface: 437.312  Positive charged surface: 345.792  Negative charged surface: 91.5204  Volume: 220.875
  Hydrophobic surface: 339.997  Hydrophilic surface: 97.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.