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CHEMDIV-ZINC04313327

 MMsINC code: MMs00933435
Type: Neutral
Formula: C19H18N2O4
SMILES:   O1c2c(cc(cc2)C)C2NC(=O)N(C1(C2)C)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C19H18N2O4/c1-11-6-7-16-14(8-11)15-10-19(2,25-16)21(18(24)20-15)13-5-3-4-12(9-13)17(22)23/h3-9,15H,10H2,1-2H3,(H,20,24)(H,22,23)/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.363 g/mol  logS: -4.46642  SlogP: 3.55832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106328  Sterimol/B1: 3.52137  Sterimol/B2: 4.07056  Sterimol/B3: 5.10767
  Sterimol/B4: 5.42007  Sterimol/L: 16.9377 
 
 Surface and Volume Properties
  Accessible surface: 547.815  Positive charged surface: 332.181  Negative charged surface: 215.634  Volume: 310.375
  Hydrophobic surface: 371.777  Hydrophilic surface: 176.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00933436
CHEMDIV-ZINC04313327