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NCID-ZINC04759160

 MMsINC code: MMs02401207
Type: Neutral
Formula: C22H28O2
SMILES:   Oc1ccc(cc1)C1CC(CCC1C)C(Cc1ccc(O)cc1)C
InChI:   InChI=1/C22H28O2/c1-15-3-6-19(14-22(15)18-7-11-21(24)12-8-18)16(2)13-17-4-9-20(23)10-5-17/h4-5,7-12,15-16,19,22-24H,3,6,13-14H2,1-2H3/t15-,16-,19+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.464 g/mol  logS: -7.172  SlogP: 5.49637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158458  Sterimol/B1: 2.18472  Sterimol/B2: 3.94082  Sterimol/B3: 5.83781
  Sterimol/B4: 6.68509  Sterimol/L: 16.9886 
 
 Surface and Volume Properties
  Accessible surface: 583.307  Positive charged surface: 378.383  Negative charged surface: 204.924  Volume: 341.75
  Hydrophobic surface: 446.311  Hydrophilic surface: 136.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.