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BACHEM-ZINC02572101

 MMsINC code: MMs00484465
Type: Neutral
Formula: C15H21N3O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(N)C)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C15H21N3O5/c1-8(16)13(20)18-12(14(21)17-9(2)15(22)23)7-10-3-5-11(19)6-4-10/h3-6,8-9,12,19H,7,16H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t8-,9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.349 g/mol  logS: -1.74472  SlogP: -0.64403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670437  Sterimol/B1: 3.19814  Sterimol/B2: 3.23044  Sterimol/B3: 3.51642
  Sterimol/B4: 8.55793  Sterimol/L: 15.0832 
 
 Surface and Volume Properties
  Accessible surface: 557.969  Positive charged surface: 361.499  Negative charged surface: 196.47  Volume: 302.375
  Hydrophobic surface: 270.772  Hydrophilic surface: 287.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.