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MAYBRIDGE-ZINC00087254

 MMsINC code: MMs02129702
Type: Neutral
Formula: C12H20O4
SMILES:   O1C(OC)C2C3CCC(C2C1OC)CC3O
InChI:   InChI=1/C12H20O4/c1-14-11-9-6-3-4-7(8(13)5-6)10(9)12(15-2)16-11/h6-13H,3-5H2,1-2H3/t6-,7+,8+,9+,10-,11+,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.288 g/mol  logS: -1.24798  SlogP: 0.9848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282157  Sterimol/B1: 2.35928  Sterimol/B2: 3.66235  Sterimol/B3: 3.9883
  Sterimol/B4: 7.97832  Sterimol/L: 10.2127 
 
 Surface and Volume Properties
  Accessible surface: 430.833  Positive charged surface: 367.702  Negative charged surface: 63.1303  Volume: 220.25
  Hydrophobic surface: 362.73  Hydrophilic surface: 68.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.