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NCID-ZINC05439038

 MMsINC code: MMs02462674
Type: Neutral
Formula: C21H28O8
SMILES:   O1CC12C1OC3C=C(CCC3(COC(=O)C)C2(C)C(OC(=O)C)C1OC(=O)C)C
InChI:   InChI=1/C21H28O8/c1-11-6-7-20(9-25-12(2)22)15(8-11)29-18-16(27-13(3)23)17(28-14(4)24)19(20,5)21(18)10-26-21/h8,15-18H,6-7,9-10H2,1-5H3/t15-,16+,17+,18+,19+,20-,21-/m1/s1

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Potential Energy
Epot(MMFF94)=133.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.447 g/mol  logS: -3.18012  SlogP: 1.6957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.271814  Sterimol/B1: 2.14606  Sterimol/B2: 3.19464  Sterimol/B3: 5.96175
  Sterimol/B4: 8.09642  Sterimol/L: 14.7101 
 
 Surface and Volume Properties
  Accessible surface: 594.746  Positive charged surface: 374.651  Negative charged surface: 220.095  Volume: 374.5
  Hydrophobic surface: 462.643  Hydrophilic surface: 132.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.