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CHEMBRIDGE-ZINC02876285

 MMsINC code: MMs00731979
Type: Neutral
Formula: C19H16N2O7
SMILES:   Oc1ccc(NC(=O)c2cc3c(cc2)C(=O)N(CCOC)C3=O)cc1C(O)=O
InChI:   InChI=1/C19H16N2O7/c1-28-7-6-21-17(24)12-4-2-10(8-13(12)18(21)25)16(23)20-11-3-5-15(22)14(9-11)19(26)27/h2-5,8-9,22H,6-7H2,1H3,(H,20,23)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.344 g/mol  logS: -3.65481  SlogP: 1.5851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518952  Sterimol/B1: 2.10766  Sterimol/B2: 3.79579  Sterimol/B3: 5.70346
  Sterimol/B4: 6.00301  Sterimol/L: 18.9221 
 
 Surface and Volume Properties
  Accessible surface: 625.006  Positive charged surface: 402.725  Negative charged surface: 222.281  Volume: 334
  Hydrophobic surface: 377.267  Hydrophilic surface: 247.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs00731980
CHEMBRIDGE-ZINC02876285