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PUBCHEM-ZINC06471094

 MMsINC code: MMs03752000
Type: Neutral
Formula: C19H22N2O6
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\C(C(O)=O)C)/CCCC1=O
InChI:   InChI=1/C19H22N2O6/c1-10(19(25)26)20-11-4-2-5-13(22)17(11)15(24)9-8-12-18-14(23)6-3-7-16(18)27-21-12/h10,17H,2-9H2,1H3,(H,25,26)/b20-11-/t10-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=69.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.393 g/mol  logS: -2.10929  SlogP: 1.97854  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.080237  Sterimol/B1: 2.38035  Sterimol/B2: 4.19252  Sterimol/B3: 5.31898
  Sterimol/B4: 7.30695  Sterimol/L: 15.8042 
 
 Surface and Volume Properties
  Accessible surface: 622.878  Positive charged surface: 381.524  Negative charged surface: 241.354  Volume: 338.25
  Hydrophobic surface: 404.74  Hydrophilic surface: 218.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03752001
PUBCHEM-ZINC06471094


MMs03752002
PUBCHEM-ZINC06471094


MMs03752003
PUBCHEM-ZINC06471094