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PUBCHEM-ZINC06310978

 MMsINC code: MMs03669801
Type: Neutral
Formula: C21H28N2O4
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\CCC)\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C21H28N2O4/c1-4-10-22-13(19-16(25)11-21(2,3)12-17(19)26)8-9-14-20-15(24)6-5-7-18(20)27-23-14/h19H,4-12H2,1-3H3/b22-13-

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Potential Energy
Epot(MMFF94)=78.1505 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: 0.103868  Sterimol/B1: 2.26671  Sterimol/B2: 3.95516  Sterimol/B3: 4.30152
  Sterimol/B4: 10.774  Sterimol/L: 14.8912 
 
 Surface and Volume Properties
  Accessible surface: 641.233  Positive charged surface: 430.973  Negative charged surface: 210.259  Volume: 366.625
  Hydrophobic surface: 478.58  Hydrophilic surface: 162.653
 
 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


MMs03669802
PUBCHEM-ZINC06310978