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AURORAFEINCHEMIE-ZINC00481522

 MMsINC code: MMs00446907
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.718 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: 0.0816657  Sterimol/B1: 2.11584  Sterimol/B2: 3.36688  Sterimol/B3: 4.58759
  Sterimol/B4: 6.47855  Sterimol/L: 13.6457 
 
 Surface and Volume Properties
  Accessible surface: 447.491  Positive charged surface: 346.436  Negative charged surface: 101.055  Volume: 219
  Hydrophobic surface: 377.381  Hydrophilic surface: 70.11
 
 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.