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PEPTECH-ZINC04222935

 MMsINC code: MMs02616973
Type: Neutral
Formula: C16H22N2O4
SMILES:   O(C(C)(C)C)C(=O)N1CC(CC1C(O)=O)Cc1cccnc1
InChI:   InChI=1/C16H22N2O4/c1-16(2,3)22-15(21)18-10-12(8-13(18)14(19)20)7-11-5-4-6-17-9-11/h4-6,9,12-13H,7-8,10H2,1-3H3,(H,19,20)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -1.70958  SlogP: 2.33427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126093  Sterimol/B1: 2.28061  Sterimol/B2: 4.84643  Sterimol/B3: 4.91458
  Sterimol/B4: 6.95831  Sterimol/L: 13.6401 
 
 Surface and Volume Properties
  Accessible surface: 560.46  Positive charged surface: 389.577  Negative charged surface: 170.883  Volume: 299.75
  Hydrophobic surface: 396.416  Hydrophilic surface: 164.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02616974
PEPTECH-ZINC04222935