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NCID-ZINC06041094

 MMsINC code: MMs02519320
Type: Neutral
Formula: C13H15NO8
SMILES:   O1CC(O)C(O)C(O)C12Oc1cc(OC)ccc1N(O)C2=O
InChI:   InChI=1/C13H15NO8/c1-20-6-2-3-7-9(4-6)22-13(12(18)14(7)19)11(17)10(16)8(15)5-21-13/h2-4,8,10-11,15-17,19H,5H2,1H3/t8-,10-,11+,13+/m1/s1

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Potential Energy
Epot(MMFF94)=148.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.262 g/mol  logS: -1.37978  SlogP: -1.381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096146  Sterimol/B1: 2.44236  Sterimol/B2: 3.47241  Sterimol/B3: 3.71874
  Sterimol/B4: 7.38453  Sterimol/L: 13.3949 
 
 Surface and Volume Properties
  Accessible surface: 485.077  Positive charged surface: 337.607  Negative charged surface: 147.47  Volume: 254.875
  Hydrophobic surface: 267.502  Hydrophilic surface: 217.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs02519321
NCID-ZINC06041094