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PUBCHEM-ZINC04096346

 MMsINC code: MMs03089862
Type: Ionized
Formula: C16H18NO7-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1OC(=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H18NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-21H,5,7H2/q-1/t11-,13-,14+,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.32 g/mol  logS: -1.55155  SlogP: -0.50833  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0588534  Sterimol/B1: 2.097  Sterimol/B2: 2.7414  Sterimol/B3: 4.28604
  Sterimol/B4: 6.9432  Sterimol/L: 15.7015 
 
 Surface and Volume Properties
  Accessible surface: 559.286  Positive charged surface: 333.996  Negative charged surface: 221.083  Volume: 294.5
  Hydrophobic surface: 340.489  Hydrophilic surface: 218.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs03089861
PUBCHEM-ZINC04096346