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NCID-ZINC05648116

 MMsINC code: MMs02482780
Type: Neutral
Formula: C23H30O5
SMILES:   o1cc(c2c1CC1CCC(OC(=O)C(C)=C)C(C)C1(C)C2OC(=O)C(C)=C)C
InChI:   InChI=1/C23H30O5/c1-12(2)21(24)27-17-9-8-16-10-18-19(14(5)11-26-18)20(23(16,7)15(17)6)28-22(25)13(3)4/h11,15-17,20H,1,3,8-10H2,2,4-7H3/t15-,16-,17-,20+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.488 g/mol  logS: -4.6074  SlogP: 4.94029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243271  Sterimol/B1: 3.15043  Sterimol/B2: 5.37816  Sterimol/B3: 5.96135
  Sterimol/B4: 6.69058  Sterimol/L: 15.2603 
 
 Surface and Volume Properties
  Accessible surface: 626.996  Positive charged surface: 363.134  Negative charged surface: 263.862  Volume: 388
  Hydrophobic surface: 471.98  Hydrophilic surface: 155.016
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.