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PUBCHEM-ZINC05457761

 MMsINC code: MMs03275471
Type: Neutral
Formula: C17H22O8
SMILES:   O1CC12C1OC3C=C(C)C(=O)C(O)C3(CO)C2(C)C(OC(=O)C)C1O
InChI:   InChI=1/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11-,12-,13-,14+,15+,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.355 g/mol  logS: -1.3622  SlogP: -1.2961  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.289321  Sterimol/B1: 3.13462  Sterimol/B2: 3.71967  Sterimol/B3: 4.86319
  Sterimol/B4: 6.92512  Sterimol/L: 13.255 
 
 Surface and Volume Properties
  Accessible surface: 515.008  Positive charged surface: 319.801  Negative charged surface: 195.207  Volume: 307.875
  Hydrophobic surface: 307.873  Hydrophilic surface: 207.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.