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NCID-ZINC01706682

 MMsINC code: MMs02335125
Type: Neutral
Formula: C17H24N2O5
SMILES:   Oc1ccc(cc1)CC(NC=O)C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C17H24N2O5/c1-11(2)8-15(17(23)24-3)19-16(22)14(18-10-20)9-12-4-6-13(21)7-5-12/h4-7,10-11,14-15,21H,8-9H2,1-3H3,(H,18,20)(H,19,22)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.388 g/mol  logS: -3.26697  SlogP: 0.75317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14068  Sterimol/B1: 3.56179  Sterimol/B2: 3.67694  Sterimol/B3: 5.35029
  Sterimol/B4: 7.6015  Sterimol/L: 15.7008 
 
 Surface and Volume Properties
  Accessible surface: 612.098  Positive charged surface: 428.22  Negative charged surface: 183.878  Volume: 324.875
  Hydrophobic surface: 413.239  Hydrophilic surface: 198.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.