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PUBCHEM-ZINC02006785

 MMsINC code: MMs02846776
Type: Neutral
Formula: C17H18N2O6
SMILES:   O1C(=O)C(CC1C)(CC=C)C(=O)NC(=O)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H18N2O6/c1-3-8-17(9-10(2)25-15(17)23)14(22)19-16(24)18-12-6-4-11(5-7-12)13(20)21/h3-7,10H,1,8-9H2,2H3,(H,20,21)(H2,18,19,22,24)/t10-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=58.9012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.339 g/mol  logS: -3.50698  SlogP: 1.9308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351653  Sterimol/B1: 2.09296  Sterimol/B2: 3.20398  Sterimol/B3: 3.91353
  Sterimol/B4: 7.55391  Sterimol/L: 17.7243 
 
 Surface and Volume Properties
  Accessible surface: 574.768  Positive charged surface: 336.068  Negative charged surface: 238.7  Volume: 308
  Hydrophobic surface: 312.387  Hydrophilic surface: 262.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02846777
PUBCHEM-ZINC02006785