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AURORAFEINCHEMIE-ZINC00187153

 MMsINC code: MMs00446178
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)=96.4913 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: 0.150934  Sterimol/B1: 2.04985  Sterimol/B2: 3.5641  Sterimol/B3: 4.09423
  Sterimol/B4: 8.66602  Sterimol/L: 14.1208 
 
 Surface and Volume Properties
  Accessible surface: 490.148  Positive charged surface: 365.712  Negative charged surface: 124.436  Volume: 275.5
  Hydrophobic surface: 411.603  Hydrophilic surface: 78.545
 
 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.