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PUBCHEM-ZINC04762000

 MMsINC code: MMs03167562
Type: Neutral
Formula: C17H25N3O4
SMILES:   O(Cc1ccccc1)C(=O)NCCC(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C17H25N3O4/c1-12(2)10-14(16(18)22)20-15(21)8-9-19-17(23)24-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H2,18,22)(H,19,23)(H,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.404 g/mol  logS: -3.5003  SlogP: 1.5855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364456  Sterimol/B1: 2.19892  Sterimol/B2: 3.35838  Sterimol/B3: 4.78148
  Sterimol/B4: 6.67399  Sterimol/L: 19.9213 
 
 Surface and Volume Properties
  Accessible surface: 655.477  Positive charged surface: 432.363  Negative charged surface: 223.113  Volume: 330.5
  Hydrophobic surface: 418.683  Hydrophilic surface: 236.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.