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PUBCHEM-ZINC06310984

 MMsINC code: MMs03669813
Type: Neutral
Formula: C21H28N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CC\C(=N/CCC)\C1C(=O)CCCC1=O
InChI:   InChI=1/C21H28N2O4/c1-4-10-22-13(19-15(24)6-5-7-16(19)25)8-9-14-20-17(26)11-21(2,3)12-18(20)27-23-14/h19H,4-12H2,1-3H3/b22-13+

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Potential Energy
Epot(MMFF94)=83.7519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -3.34566  SlogP: 3.55154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710676  Sterimol/B1: 2.13832  Sterimol/B2: 3.59924  Sterimol/B3: 3.67422
  Sterimol/B4: 10.8546  Sterimol/L: 15.454 
 
 Surface and Volume Properties
  Accessible surface: 626.11  Positive charged surface: 416.831  Negative charged surface: 209.279  Volume: 363.75
  Hydrophobic surface: 465.787  Hydrophilic surface: 160.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03669814
PUBCHEM-ZINC06310984