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ENAMINE-ZINC03341293

 MMsINC code: MMs01383272
Type: Neutral
Formula: C22H28N2O5
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OCC(=O)NC2CCCCC2C)=O)c1C
InChI:   InChI=1/C22H28N2O5/c1-14-6-4-5-7-20(14)23-21(25)13-28-22(26)17-8-10-18(11-9-17)27-12-19-15(2)24-29-16(19)3/h8-11,14,20H,4-7,12-13H2,1-3H3,(H,23,25)/t14-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=88.0425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -4.7035  SlogP: 3.98854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513046  Sterimol/B1: 2.15646  Sterimol/B2: 2.56163  Sterimol/B3: 6.41551
  Sterimol/B4: 7.09418  Sterimol/L: 21.2264 
 
 Surface and Volume Properties
  Accessible surface: 720.69  Positive charged surface: 454.881  Negative charged surface: 265.808  Volume: 390.5
  Hydrophobic surface: 595.634  Hydrophilic surface: 125.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.