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BACHEM-ZINC02597013

 MMsINC code: MMs00484576
Type: Neutral
Formula: C16H23N3O5
SMILES:   Oc1ccc(cc1)CC(N)C(=O)NC(C(C)C)C(=O)NCC(O)=O
InChI:   InChI=1/C16H23N3O5/c1-9(2)14(16(24)18-8-13(21)22)19-15(23)12(17)7-10-3-5-11(20)6-4-10/h3-6,9,12,14,20H,7-8,17H2,1-2H3,(H,18,24)(H,19,23)(H,21,22)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.376 g/mol  logS: -1.82105  SlogP: -0.39643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072019  Sterimol/B1: 2.15114  Sterimol/B2: 3.55085  Sterimol/B3: 5.20111
  Sterimol/B4: 7.09297  Sterimol/L: 19.1904 
 
 Surface and Volume Properties
  Accessible surface: 596.825  Positive charged surface: 377.324  Negative charged surface: 219.501  Volume: 317.75
  Hydrophobic surface: 293.77  Hydrophilic surface: 303.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: no related molecules available.