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PUBCHEM-ZINC06024193

 MMsINC code: MMs03499000
Type: Tautomer
Formula: C23H28N2O4
SMILES:   O1CCN(CC1)C(=O)C1C(C2C(=NC1=C)CC(CC2=O)(C)C)c1cc(O)ccc1
InChI:   InChI=1/C23H28N2O4/c1-14-19(22(28)25-7-9-29-10-8-25)20(15-5-4-6-16(26)11-15)21-17(24-14)12-23(2,3)13-18(21)27/h4-6,11,19-21,26H,1,7-10,12-13H2,2-3H3/t19-,20+,21+/m1/s1

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Potential Energy
Epot(MMFF94)=142.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -3.41652  SlogP: 2.9244  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.233873  Sterimol/B1: 2.18537  Sterimol/B2: 5.85584  Sterimol/B3: 6.11298
  Sterimol/B4: 7.31125  Sterimol/L: 13.7351 
 
 Surface and Volume Properties
  Accessible surface: 608.388  Positive charged surface: 440.651  Negative charged surface: 167.737  Volume: 377.875
  Hydrophobic surface: 445.064  Hydrophilic surface: 163.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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MMs03498998
PUBCHEM-ZINC06024193