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NCID-ZINC01575535

 MMsINC code: MMs02234344
Type: Neutral
Formula: C17H25N3O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(=O)CN)CC(C)C)C(O)=O
InChI:   InChI=1/C17H25N3O5/c1-10(2)7-13(19-15(22)9-18)16(23)20-14(17(24)25)8-11-3-5-12(21)6-4-11/h3-6,10,13-14,21H,7-9,18H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.403 g/mol  logS: -2.64972  SlogP: -0.00633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144378  Sterimol/B1: 2.10418  Sterimol/B2: 4.31159  Sterimol/B3: 6.07338
  Sterimol/B4: 7.74063  Sterimol/L: 14.7278 
 
 Surface and Volume Properties
  Accessible surface: 600.87  Positive charged surface: 402.612  Negative charged surface: 198.258  Volume: 334.75
  Hydrophobic surface: 306.526  Hydrophilic surface: 294.344
 
 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.