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PUBCHEM-ZINC05316105

 MMsINC code: MMs03238238
Type: Neutral
Formula: C16H22N2O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1NC(=O)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C16H22N2O8/c1-2-25-15(23)8-3-5-9(6-4-8)17-16(24)18-14-13(22)12(21)11(20)10(7-19)26-14/h3-6,10-14,19-22H,2,7H2,1H3,(H2,17,18,24)/t10-,11+,12+,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.358 g/mol  logS: -1.49918  SlogP: -1.2153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386961  Sterimol/B1: 2.77863  Sterimol/B2: 3.94229  Sterimol/B3: 4.50719
  Sterimol/B4: 6.212  Sterimol/L: 19.8638 
 
 Surface and Volume Properties
  Accessible surface: 639.713  Positive charged surface: 447.888  Negative charged surface: 191.826  Volume: 326.75
  Hydrophobic surface: 351.985  Hydrophilic surface: 287.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.