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PUBCHEM-ZINC06905427

 MMsINC code: MMs03896114
Type: Neutral
Formula: C19H27NO8
SMILES:   O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1Oc1ccc(cc1OC)CO
InChI:   InChI=1/C19H27NO8/c1-10(22)20-15-16(23)17-14(9-25-19(2,3)28-17)27-18(15)26-12-6-5-11(8-21)7-13(12)24-4/h5-7,14-18,21,23H,8-9H2,1-4H3,(H,20,22)/t14-,15-,16-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.424 g/mol  logS: -2.55076  SlogP: 0.5747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183261  Sterimol/B1: 2.0577  Sterimol/B2: 3.08219  Sterimol/B3: 6.33117
  Sterimol/B4: 9.85283  Sterimol/L: 16.0335 
 
 Surface and Volume Properties
  Accessible surface: 660.406  Positive charged surface: 484.201  Negative charged surface: 176.205  Volume: 363.75
  Hydrophobic surface: 458.337  Hydrophilic surface: 202.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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.