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NCID-ZINC04759157

 MMsINC code: MMs02401204
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4738 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: 0.0966563  Sterimol/B1: 2.13707  Sterimol/B2: 3.93871  Sterimol/B3: 5.53152
  Sterimol/B4: 7.13527  Sterimol/L: 16.36 
 
 Surface and Volume Properties
  Accessible surface: 590.731  Positive charged surface: 389.92  Negative charged surface: 200.812  Volume: 342.75
  Hydrophobic surface: 455.498  Hydrophilic surface: 135.233
 
 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.