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NCID-ZINC05368610

 MMsINC code: MMs02454934
Type: Neutral
Formula: C24H34O5
SMILES:   o1c2c(cc1)C(C1C(C2)C2(C(C(OC(=O)C)C1OC(=O)C)C(CCC2)(C)C)C)C
InChI:   InChI=1/C24H34O5/c1-13-16-8-11-27-18(16)12-17-19(13)20(28-14(2)25)21(29-15(3)26)22-23(4,5)9-7-10-24(17,22)6/h8,11,13,17,19-22H,7,9-10,12H2,1-6H3/t13-,17-,19+,20-,21-,22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.531 g/mol  logS: -6.59772  SlogP: 4.88117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.357536  Sterimol/B1: 1.969  Sterimol/B2: 4.10367  Sterimol/B3: 5.79822
  Sterimol/B4: 9.23373  Sterimol/L: 13.9815 
 
 Surface and Volume Properties
  Accessible surface: 599.693  Positive charged surface: 386.855  Negative charged surface: 212.838  Volume: 395.75
  Hydrophobic surface: 487.919  Hydrophilic surface: 111.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.