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PUBCHEM-ZINC06070063

 MMsINC code: MMs03522958
Type: Neutral
Formula: C25H30O2
SMILES:   OC(=O)c1ccc(cc1C)\C=C(\C)/c1cc2c(cc1)C(CCC2(C)C)(C)C
InChI:   InChI=1/C25H30O2/c1-16(13-18-7-9-20(23(26)27)17(2)14-18)19-8-10-21-22(15-19)25(5,6)12-11-24(21,3)4/h7-10,13-15H,11-12H2,1-6H3,(H,26,27)/b16-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.513 g/mol  logS: -8.9699  SlogP: 6.60272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207612  Sterimol/B1: 4.16337  Sterimol/B2: 4.72418  Sterimol/B3: 5.13375
  Sterimol/B4: 7.21719  Sterimol/L: 14.3271 
 
 Surface and Volume Properties
  Accessible surface: 612.064  Positive charged surface: 400.156  Negative charged surface: 211.908  Volume: 383.25
  Hydrophobic surface: 462.104  Hydrophilic surface: 149.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03522959
PUBCHEM-ZINC06070063