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AURORAFEINCHEMIE-ZINC05421968

 MMsINC code: MMs00475164
Type: Neutral
Formula: C18H17N3O4
SMILES:   O=C1Nc2c(N(C1)C(=O)NC(Cc1ccccc1)C(O)=O)cccc2
InChI:   InChI=1/C18H17N3O4/c22-16-11-21(15-9-5-4-8-13(15)19-16)18(25)20-14(17(23)24)10-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,19,22)(H,20,25)(H,23,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.351 g/mol  logS: -3.49834  SlogP: 1.85057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217074  Sterimol/B1: 2.54015  Sterimol/B2: 4.6948  Sterimol/B3: 5.58517
  Sterimol/B4: 9.14251  Sterimol/L: 13.9048 
 
 Surface and Volume Properties
  Accessible surface: 564.684  Positive charged surface: 316.684  Negative charged surface: 248  Volume: 308.75
  Hydrophobic surface: 381.234  Hydrophilic surface: 183.45
 
 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


MMs00475165
AURORAFEINCHEMIE-ZINC05421968