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AURORAFEINCHEMIE-ZINC04088009

 MMsINC code: MMs00468288
Type: Neutral
Formula: C18H23N3O6
SMILES:   O(C)c1ccc(N2CC(CC2=O)C(=O)NC(C(=O)NCCC(O)=O)C)cc1
InChI:   InChI=1/C18H23N3O6/c1-11(17(25)19-8-7-16(23)24)20-18(26)12-9-15(22)21(10-12)13-3-5-14(27-2)6-4-13/h3-6,11-12H,7-10H2,1-2H3,(H,19,25)(H,20,26)(H,23,24)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.397 g/mol  logS: -1.86871  SlogP: 0.1437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239714  Sterimol/B1: 1.99084  Sterimol/B2: 4.08583  Sterimol/B3: 4.33444
  Sterimol/B4: 5.2705  Sterimol/L: 24.1543 
 
 Surface and Volume Properties
  Accessible surface: 661.273  Positive charged surface: 443.629  Negative charged surface: 217.644  Volume: 344.875
  Hydrophobic surface: 420.301  Hydrophilic surface: 240.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00468289
AURORAFEINCHEMIE-ZINC04088009