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PUBCHEM-ZINC06308581

 MMsINC code: MMs03669270
Type: Neutral
Formula: C22H28N2O6
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N\CC(O)=O)/CC(CC1=O)(C)C
InChI:   InChI=1/C22H28N2O6/c1-21(2)7-13(23-11-18(28)29)19(15(26)8-21)14(25)6-5-12-20-16(27)9-22(3,4)10-17(20)30-24-12/h19H,5-11H2,1-4H3,(H,28,29)/b23-13-/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=100.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.474 g/mol  logS: -3.84296  SlogP: 2.86224  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0845848  Sterimol/B1: 3.00525  Sterimol/B2: 4.61947  Sterimol/B3: 5.19014
  Sterimol/B4: 7.16817  Sterimol/L: 16.9343 
 
 Surface and Volume Properties
  Accessible surface: 669.925  Positive charged surface: 407.116  Negative charged surface: 262.809  Volume: 389.25
  Hydrophobic surface: 402.488  Hydrophilic surface: 267.437
 
 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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Ions/Tautomers related molecules


MMs03669272
PUBCHEM-ZINC06308581


MMs03669271
PUBCHEM-ZINC06308581


MMs03669273
PUBCHEM-ZINC06308581