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AURORAFEINCHEMIE-ZINC00543148

 MMsINC code: MMs00447552
Type: Neutral
Formula: C18H20N2O4
SMILES:   O(CC)c1ccc(NC(=O)NC(Cc2ccccc2)C(O)=O)cc1
InChI:   InChI=1/C18H20N2O4/c1-2-24-15-10-8-14(9-11-15)19-18(23)20-16(17(21)22)12-13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.368 g/mol  logS: -3.63099  SlogP: 2.90267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550179  Sterimol/B1: 3.31762  Sterimol/B2: 4.06866  Sterimol/B3: 5.30745
  Sterimol/B4: 6.50105  Sterimol/L: 16.8534 
 
 Surface and Volume Properties
  Accessible surface: 611.08  Positive charged surface: 372.521  Negative charged surface: 238.559  Volume: 316
  Hydrophobic surface: 449.103  Hydrophilic surface: 161.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00447553
AURORAFEINCHEMIE-ZINC00543148