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PUBCHEM-ZINC06470895

 MMsINC code: MMs03751896
Type: Ionized
Formula: C21H25N2O6-
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N/C(C(=O)[O-])C)/CCCC1=O
InChI:   InChI=1/C21H26N2O6/c1-11(20(27)28)22-12-5-4-6-14(24)18(12)15(25)8-7-13-19-16(26)9-21(2,3)10-17(19)29-23-13/h11,18H,4-10H2,1-3H3,(H,27,28)/p-1/b22-12+/t11-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=54.6219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.439 g/mol  logS: -3.40018  SlogP: 1.27994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0789545  Sterimol/B1: 3.29735  Sterimol/B2: 3.34837  Sterimol/B3: 3.90134
  Sterimol/B4: 8.32384  Sterimol/L: 16.0994 
 
 Surface and Volume Properties
  Accessible surface: 627.138  Positive charged surface: 376.821  Negative charged surface: 250.318  Volume: 375.5
  Hydrophobic surface: 397.024  Hydrophilic surface: 230.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs03751894
PUBCHEM-ZINC06470895