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NIH-ZINC06576720

 MMsINC code: MMs02540895
Type: Ionized
Formula: C17H15N2O6-
SMILES:   O1C2N3C=C(C)C(=O)N=C3OC2C([O-])C1COC(=O)c1ccccc1
InChI:   InChI=1/C17H15N2O6/c1-9-7-19-15-13(25-17(19)18-14(9)21)12(20)11(24-15)8-23-16(22)10-5-3-2-4-6-10/h2-7,11-13,15H,8H2,1H3/q-1/t11-,12-,13+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=85.3554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.315 g/mol  logS: -3.02048  SlogP: 0.8682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467545  Sterimol/B1: 2.15419  Sterimol/B2: 2.91957  Sterimol/B3: 3.88392
  Sterimol/B4: 8.98058  Sterimol/L: 17.4811 
 
 Surface and Volume Properties
  Accessible surface: 581.538  Positive charged surface: 306.894  Negative charged surface: 274.644  Volume: 298.75
  Hydrophobic surface: 398.875  Hydrophilic surface: 182.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 1  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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Parent related molecule:


MMs02540894
NIH-ZINC06576720