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NCID-ZINC03935793

 MMsINC code: MMs02381925
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/h9,11-12,18,27,29H,10,13-14H2,1-8H3

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Potential Energy
Epot(MMFF94)=118.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.559 g/mol  logS: -5.82055  SlogP: 6.4737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.432089  Sterimol/B1: 2.87551  Sterimol/B2: 4.93848  Sterimol/B3: 6.7581
  Sterimol/B4: 8.37323  Sterimol/L: 13.8332 
 
 Surface and Volume Properties
  Accessible surface: 656.345  Positive charged surface: 429.211  Negative charged surface: 227.133  Volume: 426
  Hydrophobic surface: 525.997  Hydrophilic surface: 130.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.