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NCID-ZINC05179466

 MMsINC code: MMs02445891
Type: Neutral
Formula: C20H26O5
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)\C(=C\C)\C)C1C(C2)(C)C(O)CCC1=C
InChI:   InChI=1/C20H26O5/c1-6-10(2)18(22)25-17-15-12(4)19(23)24-13(15)9-20(5)14(21)8-7-11(3)16(17)20/h6,13-17,21H,3-4,7-9H2,1-2,5H3/b10-6+/t13-,14+,15-,16-,17+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.423 g/mol  logS: -2.89605  SlogP: 2.6993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124927  Sterimol/B1: 3.17487  Sterimol/B2: 3.83182  Sterimol/B3: 4.06374
  Sterimol/B4: 7.04631  Sterimol/L: 14.2918 
 
 Surface and Volume Properties
  Accessible surface: 548.022  Positive charged surface: 354.092  Negative charged surface: 193.93  Volume: 333.625
  Hydrophobic surface: 379.665  Hydrophilic surface: 168.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.