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PUBCHEM-ZINC06018752

 MMsINC code: MMs03494327
Type: Neutral
Formula: C15H19NO9
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1Oc2cc(OC)ccc2NC1=O
InChI:   InChI=1/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21)/t9-,10-,11+,12-,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=116.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.315 g/mol  logS: -1.22199  SlogP: -1.8313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11123  Sterimol/B1: 2.62513  Sterimol/B2: 2.84632  Sterimol/B3: 4.75339
  Sterimol/B4: 7.85859  Sterimol/L: 14.9006 
 
 Surface and Volume Properties
  Accessible surface: 571.656  Positive charged surface: 406.182  Negative charged surface: 165.474  Volume: 299.25
  Hydrophobic surface: 306.416  Hydrophilic surface: 265.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.