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ASINEX-ZINC04313957

 MMsINC code: MMs00324799
Type: Neutral
Formula: C19H17NO4
SMILES:   O=C1N(C(=O)CC1Cc1ccc(cc1)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C19H17NO4/c1-12-2-4-13(5-3-12)10-15-11-17(21)20(18(15)22)16-8-6-14(7-9-16)19(23)24/h2-9,15H,10-11H2,1H3,(H,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.348 g/mol  logS: -3.92822  SlogP: 2.81539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711896  Sterimol/B1: 2.38138  Sterimol/B2: 3.53427  Sterimol/B3: 3.61332
  Sterimol/B4: 8.15899  Sterimol/L: 16.2219 
 
 Surface and Volume Properties
  Accessible surface: 568.558  Positive charged surface: 324.061  Negative charged surface: 244.497  Volume: 303.125
  Hydrophobic surface: 418.234  Hydrophilic surface: 150.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00324800
ASINEX-ZINC04313957