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IFLAB-ZINC00070787

 MMsINC code: MMs01972758
Type: Neutral
Formula: C16H16O3
SMILES:   O(C(=O)c1ccc(OC)cc1)c1ccc(cc1)CC
InChI:   InChI=1/C16H16O3/c1-3-12-4-8-15(9-5-12)19-16(17)13-6-10-14(18-2)11-7-13/h4-11H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.301 g/mol  logS: -4.53846  SlogP: 3.47677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371352  Sterimol/B1: 2.39772  Sterimol/B2: 2.6693  Sterimol/B3: 4.09275
  Sterimol/B4: 4.9843  Sterimol/L: 18.2695 
 
 Surface and Volume Properties
  Accessible surface: 516.468  Positive charged surface: 330.369  Negative charged surface: 186.099  Volume: 257.875
  Hydrophobic surface: 451.214  Hydrophilic surface: 65.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.