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NCID-ZINC05648107

 MMsINC code: MMs02482774
Type: Neutral
Formula: C24H32O5
SMILES:   o1cc(c2c1CC1CCC(OC(=O)C(C)=C)C(C)C1(C)C2OC(=O)C=C(C)C)C
InChI:   InChI=1/C24H32O5/c1-13(2)10-20(25)29-22-21-15(5)12-27-19(21)11-17-8-9-18(16(6)24(17,22)7)28-23(26)14(3)4/h10,12,16-18,22H,3,8-9,11H2,1-2,4-7H3/t16-,17-,18-,22+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.515 g/mol  logS: -5.25125  SlogP: 5.33039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163575  Sterimol/B1: 3.42987  Sterimol/B2: 4.07892  Sterimol/B3: 5.48483
  Sterimol/B4: 7.57721  Sterimol/L: 15.6958 
 
 Surface and Volume Properties
  Accessible surface: 645.687  Positive charged surface: 400.549  Negative charged surface: 245.138  Volume: 402.5
  Hydrophobic surface: 539.837  Hydrophilic surface: 105.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.