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IBS-ZINC05307527

 MMsINC code: MMs01937917
Type: Neutral
Formula: C18H24N2O5
SMILES:   O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NC(C(O)=O)C)cccc2
InChI:   InChI=1/C18H24N2O5/c1-11(16(22)23)19-15(21)14-9-12-7-5-6-8-13(12)10-20(14)17(24)25-18(2,3)4/h5-8,11,14H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.399 g/mol  logS: -3.16296  SlogP: 2.20407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114445  Sterimol/B1: 3.01427  Sterimol/B2: 4.21834  Sterimol/B3: 4.35267
  Sterimol/B4: 7.65788  Sterimol/L: 14.741 
 
 Surface and Volume Properties
  Accessible surface: 587.983  Positive charged surface: 380.985  Negative charged surface: 206.998  Volume: 331.625
  Hydrophobic surface: 394.563  Hydrophilic surface: 193.42
 
 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


MMs01937918
IBS-ZINC05307527