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AURORAFEINCHEMIE-ZINC05302977

 MMsINC code: MMs00473572
Type: Neutral
Formula: C21H22N2O4
SMILES:   O=C1N(Cc2c1c(ccc2)C(=O)NC(C(CC)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C21H22N2O4/c1-3-13(2)18(21(26)27)22-19(24)16-11-7-8-14-12-23(20(25)17(14)16)15-9-5-4-6-10-15/h4-11,13,18H,3,12H2,1-2H3,(H,22,24)(H,26,27)/t13-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.75922  SlogP: 3.3425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681825  Sterimol/B1: 2.51057  Sterimol/B2: 5.00067  Sterimol/B3: 6.16485
  Sterimol/B4: 6.54698  Sterimol/L: 17.331 
 
 Surface and Volume Properties
  Accessible surface: 617.397  Positive charged surface: 370.785  Negative charged surface: 246.611  Volume: 349.75
  Hydrophobic surface: 452.011  Hydrophilic surface: 165.386
 
 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


MMs00473573
AURORAFEINCHEMIE-ZINC05302977