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PUBCHEM-ZINC05132286

 MMsINC code: MMs03207252
Type: Neutral
Formula: C25H30O3
SMILES:   O(C)c1cc2c(cc1/C(=C/c1ccc(cc1)C(O)=O)/C)C(CCC2(C)C)(C)C
InChI:   InChI=1/C25H30O3/c1-16(13-17-7-9-18(10-8-17)23(26)27)19-14-20-21(15-22(19)28-6)25(4,5)12-11-24(20,2)3/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)=147.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.512 g/mol  logS: -8.23291  SlogP: 6.3029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.424993  Sterimol/B1: 2.01259  Sterimol/B2: 4.86264  Sterimol/B3: 5.6534
  Sterimol/B4: 10.4935  Sterimol/L: 12.9318 
 
 Surface and Volume Properties
  Accessible surface: 619.443  Positive charged surface: 421.454  Negative charged surface: 197.989  Volume: 392.25
  Hydrophobic surface: 454.649  Hydrophilic surface: 164.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03207253
PUBCHEM-ZINC05132286