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CHEMBLOCK-ZINC04601743

 MMsINC code: MMs00560941
Type: Neutral
Formula: C16H13NO5
SMILES:   Oc1cc(ccc1O)/C(=N\c1ccccc1C(=O)C(O)=O)/C
InChI:   InChI=1/C16H13NO5/c1-9(10-6-7-13(18)14(19)8-10)17-12-5-3-2-4-11(12)15(20)16(21)22/h2-8,18-19H,1H3,(H,21,22)/b17-9+

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Potential Energy
Epot(MMFF94)=119.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.282 g/mol  logS: -3.19263  SlogP: 2.5058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678105  Sterimol/B1: 2.30792  Sterimol/B2: 2.80694  Sterimol/B3: 4.41909
  Sterimol/B4: 7.74318  Sterimol/L: 14.4473 
 
 Surface and Volume Properties
  Accessible surface: 511.945  Positive charged surface: 291.019  Negative charged surface: 220.926  Volume: 267.375
  Hydrophobic surface: 284.583  Hydrophilic surface: 227.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00560942
CHEMBLOCK-ZINC04601743