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NCID-ZINC05015171

 MMsINC code: MMs02428701
Type: Neutral
Formula: C22H28O2
SMILES:   OC1(CCC2C3C(=C4C(=CC(=O)CC4)CC3)C=CC12CC)CC=C
InChI:   InChI=1/C22H28O2/c1-3-11-22(24)13-10-20-19-7-5-15-14-16(23)6-8-17(15)18(19)9-12-21(20,22)4-2/h3,9,12,14,19-20,24H,1,4-8,10-11,13H2,2H3/t19-,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.464 g/mol  logS: -4.05024  SlogP: 4.6657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157893  Sterimol/B1: 2.5488  Sterimol/B2: 3.76164  Sterimol/B3: 5.502
  Sterimol/B4: 6.33628  Sterimol/L: 16.3186 
 
 Surface and Volume Properties
  Accessible surface: 548.424  Positive charged surface: 366.29  Negative charged surface: 182.134  Volume: 335.75
  Hydrophobic surface: 413.718  Hydrophilic surface: 134.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.