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PUBCHEM-ZINC03935793

 MMsINC code: MMs03084845
Type: Neutral
Formula: C25H36O4
SMILES:   OC=1C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)C(=O)C=1C(=O)C(C)C
InChI:   InChI=1/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18-19,29H,10,13-14H2,1-8H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.559 g/mol  logS: -5.71889  SlogP: 5.8469  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.349527  Sterimol/B1: 2.58128  Sterimol/B2: 4.86739  Sterimol/B3: 5.55574
  Sterimol/B4: 10.0807  Sterimol/L: 13.7093 
 
 Surface and Volume Properties
  Accessible surface: 698.035  Positive charged surface: 447.632  Negative charged surface: 250.402  Volume: 422.875
  Hydrophobic surface: 553.573  Hydrophilic surface: 144.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03084846
PUBCHEM-ZINC03935793