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PUBCHEM-ZINC06458803

 MMsINC code: MMs03745869
Type: Neutral
Formula: C14H13NO4
SMILES:   Oc1ccc(cc1)CC1=NC(=C)C(C(OC)=O)C1=O
InChI:   InChI=1/C14H13NO4/c1-8-12(14(18)19-2)13(17)11(15-8)7-9-3-5-10(16)6-4-9/h3-6,12,16H,1,7H2,2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.261 g/mol  logS: -2.6907  SlogP: 1.26127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110339  Sterimol/B1: 2.91853  Sterimol/B2: 3.07475  Sterimol/B3: 4.38895
  Sterimol/B4: 5.54221  Sterimol/L: 15.0495 
 
 Surface and Volume Properties
  Accessible surface: 494.203  Positive charged surface: 317.367  Negative charged surface: 176.835  Volume: 244.25
  Hydrophobic surface: 330.776  Hydrophilic surface: 163.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03745870
PUBCHEM-ZINC06458803