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AURORAFEINCHEMIE-ZINC00481520

 MMsINC code: MMs00446906
Type: Neutral
Formula: C12H18O3
SMILES:   O(C)c1ccc(OC)cc1C(O)CCC
InChI:   InChI=1/C12H18O3/c1-4-5-11(13)10-8-9(14-2)6-7-12(10)15-3/h6-8,11,13H,4-5H2,1-3H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.273 g/mol  logS: -2.30086  SlogP: 2.6328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081737  Sterimol/B1: 2.12128  Sterimol/B2: 3.37214  Sterimol/B3: 4.59181
  Sterimol/B4: 6.48912  Sterimol/L: 13.6443 
 
 Surface and Volume Properties
  Accessible surface: 449.556  Positive charged surface: 350.033  Negative charged surface: 99.5224  Volume: 219.25
  Hydrophobic surface: 379.125  Hydrophilic surface: 70.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.