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PUBCHEM-ZINC06067582

 MMsINC code: MMs03520530
Type: Neutral
Formula: C21H22O6
SMILES:   O1C(COC)C2(C3=C(C4CCC(=O)C4(CC3)C)C(=O)c3occ(c23)C1=O)C
InChI:   InChI=1/C21H22O6/c1-20-7-6-12-15(11(20)4-5-13(20)22)17(23)18-16-10(8-26-18)19(24)27-14(9-25-3)21(12,16)2/h8,11,14H,4-7,9H2,1-3H3/t11-,14+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.401 g/mol  logS: -3.72436  SlogP: 2.9948  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.232984  Sterimol/B1: 2.72186  Sterimol/B2: 4.92977  Sterimol/B3: 5.27632
  Sterimol/B4: 6.36793  Sterimol/L: 13.769 
 
 Surface and Volume Properties
  Accessible surface: 539.5  Positive charged surface: 330.967  Negative charged surface: 208.533  Volume: 333.125
  Hydrophobic surface: 359.632  Hydrophilic surface: 179.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.