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PUBCHEM-ZINC05842595

 MMsINC code: MMs03411613
Type: Neutral
Formula: C12H22O3
SMILES:   O(C1CCCCC1O)C1CCC(O)CC1
InChI:   InChI=1/C12H22O3/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h9-14H,1-8H2/t9-,10-,11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.305 g/mol  logS: -1.23994  SlogP: 1.61  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997282  Sterimol/B1: 3.19473  Sterimol/B2: 3.51956  Sterimol/B3: 3.68763
  Sterimol/B4: 4.06447  Sterimol/L: 13.5 
 
 Surface and Volume Properties
  Accessible surface: 442.338  Positive charged surface: 349.657  Negative charged surface: 92.6811  Volume: 222
  Hydrophobic surface: 350.675  Hydrophilic surface: 91.663
 
 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.