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NCID-ZINC05439059

 MMsINC code: MMs02462687
Type: Neutral
Formula: C17H22O7
SMILES:   O1CC12C1OC3C=C(C)C(=O)C(O)C3(CO)C2(CC1OC(=O)C)C
InChI:   InChI=1/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13+,14-,15-,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.356 g/mol  logS: -1.76651  SlogP: -0.2669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.302264  Sterimol/B1: 2.66334  Sterimol/B2: 3.19897  Sterimol/B3: 4.75294
  Sterimol/B4: 8.11911  Sterimol/L: 12.1714 
 
 Surface and Volume Properties
  Accessible surface: 509.393  Positive charged surface: 338.345  Negative charged surface: 171.048  Volume: 299.625
  Hydrophobic surface: 340.457  Hydrophilic surface: 168.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.