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PUBCHEM-ZINC06308037

 MMsINC code: MMs03668944
Type: Tautomer
Formula: C21H26N2O6
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/CCC(O)=O)/CC(CC1=O)(C)C
InChI:   InChI=1/C21H26N2O6/c1-21(2)10-13(22-9-8-18(27)28)19(16(26)11-21)15(25)7-6-12-20-14(24)4-3-5-17(20)29-23-12/h19H,3-11H2,1-2H3,(H,27,28)/b22-13+/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=66.8978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.447 g/mol  logS: -2.69444  SlogP: 2.61624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0532796  Sterimol/B1: 2.84  Sterimol/B2: 3.10131  Sterimol/B3: 4.79747
  Sterimol/B4: 8.77653  Sterimol/L: 18.0924 
 
 Surface and Volume Properties
  Accessible surface: 669.911  Positive charged surface: 423.186  Negative charged surface: 246.726  Volume: 372.25
  Hydrophobic surface: 428.06  Hydrophilic surface: 241.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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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MMs03668943
PUBCHEM-ZINC06308037