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NCID-ZINC01611626

 MMsINC code: MMs02262224
Type: Neutral
Formula: C24H30O4
SMILES:   OC(=O)CC(C(CC(O)=O)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C24H30O4/c1-13-7-15(3)23(16(4)8-13)19(11-21(25)26)20(12-22(27)28)24-17(5)9-14(2)10-18(24)6/h7-10,19-20H,11-12H2,1-6H3,(H,25,26)(H,27,28)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.5 g/mol  logS: -5.59744  SlogP: 5.35392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.473476  Sterimol/B1: 2.34537  Sterimol/B2: 3.70724  Sterimol/B3: 5.5596
  Sterimol/B4: 8.66755  Sterimol/L: 13.2761 
 
 Surface and Volume Properties
  Accessible surface: 607.415  Positive charged surface: 384.933  Negative charged surface: 222.482  Volume: 383.125
  Hydrophobic surface: 449.721  Hydrophilic surface: 157.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02262225
NCID-ZINC01611626