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PUBCHEM-ZINC05386729

 MMsINC code: MMs03255098
Type: Neutral
Formula: C13H11NO5
SMILES:   Oc1ccc(cc1N1C(=O)C(C(=O)C)C(=O)C1=O)C
InChI:   InChI=1/C13H11NO5/c1-6-3-4-9(16)8(5-6)14-12(18)10(7(2)15)11(17)13(14)19/h3-5,10,16H,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.233 g/mol  logS: -2.55564  SlogP: 0.34812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814661  Sterimol/B1: 2.07694  Sterimol/B2: 3.90109  Sterimol/B3: 3.91083
  Sterimol/B4: 6.69876  Sterimol/L: 13.1919 
 
 Surface and Volume Properties
  Accessible surface: 461.101  Positive charged surface: 233.886  Negative charged surface: 227.215  Volume: 227.25
  Hydrophobic surface: 279.773  Hydrophilic surface: 181.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03255099
PUBCHEM-ZINC05386729