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PUBCHEM-ZINC05132286

 MMsINC code: MMs03207253
Type: Ionized
Formula: C25H29O3-
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)/p-1/b16-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.504 g/mol  logS: -8.49336  SlogP: 4.9682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.488507  Sterimol/B1: 2.22792  Sterimol/B2: 3.34504  Sterimol/B3: 8.58437
  Sterimol/B4: 8.71023  Sterimol/L: 11.9866 
 
 Surface and Volume Properties
  Accessible surface: 625.142  Positive charged surface: 419.408  Negative charged surface: 205.734  Volume: 394.25
  Hydrophobic surface: 477.872  Hydrophilic surface: 147.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03207252
PUBCHEM-ZINC05132286