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AURORAFEINCHEMIE-ZINC00518722

 MMsINC code: MMs00447252
Type: Neutral
Formula: C17H22O3
SMILES:   O1CC2(CC(C1c1ccc(OC)cc1)C(=CC2)C)CO
InChI:   InChI=1/C17H22O3/c1-12-7-8-17(10-18)9-15(12)16(20-11-17)13-3-5-14(19-2)6-4-13/h3-7,15-16,18H,8-11H2,1-2H3/t15-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.36 g/mol  logS: -2.27388  SlogP: 3.197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125703  Sterimol/B1: 2.55746  Sterimol/B2: 2.83286  Sterimol/B3: 5.40552
  Sterimol/B4: 5.64018  Sterimol/L: 15.6612 
 
 Surface and Volume Properties
  Accessible surface: 495.028  Positive charged surface: 384.444  Negative charged surface: 110.584  Volume: 275.375
  Hydrophobic surface: 424.428  Hydrophilic surface: 70.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.