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PUBCHEM-ZINC05353343

 MMsINC code: MMs03246090
Type: Neutral
Formula: C16H22N2O4
SMILES:   Oc1c2[nH]c(cc2c(cc1)C(O)CNC(C)(C)C)C(OC)=O
InChI:   InChI=1/C16H22N2O4/c1-16(2,3)17-8-13(20)9-5-6-12(19)14-10(9)7-11(18-14)15(21)22-4/h5-7,13,17-20H,8H2,1-4H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -2.36707  SlogP: 2.1771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797948  Sterimol/B1: 2.25011  Sterimol/B2: 4.91737  Sterimol/B3: 5.34513
  Sterimol/B4: 6.19814  Sterimol/L: 15.2016 
 
 Surface and Volume Properties
  Accessible surface: 571.986  Positive charged surface: 379.243  Negative charged surface: 187.908  Volume: 298.25
  Hydrophobic surface: 345.911  Hydrophilic surface: 226.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03246091
PUBCHEM-ZINC05353343