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NCID-ZINC04917352

 MMsINC code: MMs02416031
Type: Neutral
Formula: C24H34O5
SMILES:   O1C=C(C=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(O)CC1(O)CC3)C
InChI:   InChI=1/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.531 g/mol  logS: -3.8382  SlogP: 3.2329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161719  Sterimol/B1: 3.02075  Sterimol/B2: 3.07366  Sterimol/B3: 5.47561
  Sterimol/B4: 5.78766  Sterimol/L: 16.805 
 
 Surface and Volume Properties
  Accessible surface: 571.064  Positive charged surface: 380.434  Negative charged surface: 190.629  Volume: 384.375
  Hydrophobic surface: 391.058  Hydrophilic surface: 180.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.