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PUBCHEM-ZINC06525030

 MMsINC code: MMs03783055
Type: Neutral
Formula: C18H14N2O7
SMILES:   Oc1c(O)c(O)ccc1CNC(=O)c1nc2c(ccc(C(O)=O)c2O)cc1
InChI:   InChI=1/C18H14N2O7/c21-12-6-3-9(14(22)16(12)24)7-19-17(25)11-5-2-8-1-4-10(18(26)27)15(23)13(8)20-11/h1-6,21-24H,7H2,(H,19,25)(H,26,27)

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Potential Energy
Epot(MMFF94)=104.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.317 g/mol  logS: -2.56197  SlogP: 1.9518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615123  Sterimol/B1: 3.90392  Sterimol/B2: 3.97958  Sterimol/B3: 4.737
  Sterimol/B4: 6.37318  Sterimol/L: 15.6276 
 
 Surface and Volume Properties
  Accessible surface: 600.821  Positive charged surface: 360.753  Negative charged surface: 234.532  Volume: 312
  Hydrophobic surface: 273.298  Hydrophilic surface: 327.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03783056
PUBCHEM-ZINC06525030