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CHEMBRIDGE-ZINC04845862

 MMsINC code: MMs00802282
Type: Neutral
Formula: C22H22O3
SMILES:   O1C(O\C(=C\C(=O)c2ccccc2)\C12CCCCC2)c1ccccc1
InChI:   InChI=1/C22H22O3/c23-19(17-10-4-1-5-11-17)16-20-22(14-8-3-9-15-22)25-21(24-20)18-12-6-2-7-13-18/h1-2,4-7,10-13,16,21H,3,8-9,14-15H2/b20-16-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.415 g/mol  logS: -5.69327  SlogP: 5.2972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0736863  Sterimol/B1: 3.01581  Sterimol/B2: 3.09503  Sterimol/B3: 4.26095
  Sterimol/B4: 9.68976  Sterimol/L: 16.3235 
 
 Surface and Volume Properties
  Accessible surface: 605.968  Positive charged surface: 361.596  Negative charged surface: 244.372  Volume: 336.125
  Hydrophobic surface: 572.817  Hydrophilic surface: 33.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.