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NCID-ZINC04805056

 MMsINC code: MMs02408944
Type: Neutral
Formula: C24H30O5
SMILES:   O(C(=O)C)C1(C(=O)C)C2(C(CC1=C)C1C(CC2)C2(C(=CC(=O)CC2)C(=O)C
1)C)C
InChI:   InChI=1/C24H30O5/c1-13-10-19-17-12-21(28)20-11-16(27)6-8-22(20,4)18(17)7-9-23(19,5)24(13,14(2)25)29-15(3)26/h11,17-19H,1,6-10,12H2,2-5H3/t17-,18+,19+,22-,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.499 g/mol  logS: -4.28083  SlogP: 3.7543  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.174151  Sterimol/B1: 2.43096  Sterimol/B2: 2.52683  Sterimol/B3: 6.16643
  Sterimol/B4: 6.6446  Sterimol/L: 15.7029 
 
 Surface and Volume Properties
  Accessible surface: 589.226  Positive charged surface: 341.804  Negative charged surface: 247.423  Volume: 379.375
  Hydrophobic surface: 420.291  Hydrophilic surface: 168.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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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Ions/Tautomers related molecules: no related molecules available.