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AURORAFEINCHEMIE-ZINC02136588

 MMsINC code: MMs00451304
Type: Neutral
Formula: C17H21N3O5
SMILES:   O=C1N(CCC(=O)NC(C(CC)C)C(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C17H21N3O5/c1-3-10(2)14(16(23)24)19-13(21)8-9-20-15(22)11-6-4-5-7-12(11)18-17(20)25/h4-7,10,14H,3,8-9H2,1-2H3,(H,18,25)(H,19,21)(H,23,24)/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.371 g/mol  logS: -3.12821  SlogP: 1.6799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537842  Sterimol/B1: 2.49557  Sterimol/B2: 3.43651  Sterimol/B3: 3.72367
  Sterimol/B4: 7.62803  Sterimol/L: 17.2751 
 
 Surface and Volume Properties
  Accessible surface: 599.964  Positive charged surface: 365.666  Negative charged surface: 234.298  Volume: 318.75
  Hydrophobic surface: 355.585  Hydrophilic surface: 244.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00451305
AURORAFEINCHEMIE-ZINC02136588