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NCID-ZINC05566264

 MMsINC code: MMs02475399
Type: Neutral
Formula: C20H28O4
SMILES:   o1c2c(CC3(C(CC(OC(=O)\C(=C/C)\C)CC3C)C2O)C)c(c1)C
InChI:   InChI=1/C20H28O4/c1-6-11(2)19(22)24-14-7-13(4)20(5)9-15-12(3)10-23-18(15)17(21)16(20)8-14/h6,10,13-14,16-17,21H,7-9H2,1-5H3/b11-6-/t13-,14+,16+,17+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.44 g/mol  logS: -4.44081  SlogP: 4.20339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133066  Sterimol/B1: 2.75218  Sterimol/B2: 3.26018  Sterimol/B3: 5.55787
  Sterimol/B4: 6.70069  Sterimol/L: 16.5085 
 
 Surface and Volume Properties
  Accessible surface: 582.229  Positive charged surface: 379.568  Negative charged surface: 202.661  Volume: 334.625
  Hydrophobic surface: 465.447  Hydrophilic surface: 116.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.