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AURORAFEINCHEMIE-ZINC04028729

 MMsINC code: MMs00463061
Type: Neutral
Formula: C19H19NO4
SMILES:   O1C23C(C(C1C=C2)C(O)=O)C(=O)N(Cc1ccccc1)C3CC=C
InChI:   InChI=1/C19H19NO4/c1-2-6-14-19-10-9-13(24-19)15(18(22)23)16(19)17(21)20(14)11-12-7-4-3-5-8-12/h2-5,7-10,13-16H,1,6,11H2,(H,22,23)/t13-,14+,15+,16+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.364 g/mol  logS: -2.7204  SlogP: 2.2643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129995  Sterimol/B1: 2.27011  Sterimol/B2: 3.29247  Sterimol/B3: 4.14364
  Sterimol/B4: 9.16522  Sterimol/L: 13.814 
 
 Surface and Volume Properties
  Accessible surface: 543.647  Positive charged surface: 319.668  Negative charged surface: 223.979  Volume: 307.5
  Hydrophobic surface: 343.827  Hydrophilic surface: 199.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00463062
AURORAFEINCHEMIE-ZINC04028729