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PUBCHEM-ZINC06393524

 MMsINC code: MMs03704397
Type: Tautomer
Formula: C22H30N2O5
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N/C(CC)CO)\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C22H30N2O5/c1-4-13(12-25)23-14(20-17(27)10-22(2,3)11-18(20)28)8-9-15-21-16(26)6-5-7-19(21)29-24-15/h13,20,25H,4-12H2,1-3H3/b23-14+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=96.2187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.491 g/mol  logS: -3.14312  SlogP: 2.91244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130151  Sterimol/B1: 2.32136  Sterimol/B2: 2.95592  Sterimol/B3: 6.92404
  Sterimol/B4: 8.92258  Sterimol/L: 15.8641 
 
 Surface and Volume Properties
  Accessible surface: 651.592  Positive charged surface: 444.207  Negative charged surface: 207.385  Volume: 388.25
  Hydrophobic surface: 463.88  Hydrophilic surface: 187.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs03704396
PUBCHEM-ZINC06393524