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CHEMDIV-ZINC00201547

 MMsINC code: MMs00838598
Type: Neutral
Formula: C19H18N2O4
SMILES:   O(CC)c1ccc(NC(=O)Cc2c3c([nH]c2C(O)=O)cccc3)cc1
InChI:   InChI=1/C19H18N2O4/c1-2-25-13-9-7-12(8-10-13)20-17(22)11-15-14-5-3-4-6-16(14)21-18(15)19(23)24/h3-10,21H,2,11H2,1H3,(H,20,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.363 g/mol  logS: -4.20615  SlogP: 3.44597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773065  Sterimol/B1: 2.43895  Sterimol/B2: 5.00871  Sterimol/B3: 5.18483
  Sterimol/B4: 6.57871  Sterimol/L: 17.7711 
 
 Surface and Volume Properties
  Accessible surface: 600.084  Positive charged surface: 370.992  Negative charged surface: 226.109  Volume: 318.75
  Hydrophobic surface: 425.261  Hydrophilic surface: 174.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00838599
CHEMDIV-ZINC00201547