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PUBCHEM-ZINC02674128

 MMsINC code: MMs02908997
Type: Neutral
Formula: C22H20N2O6
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC(CCC(O)=O)C(O)=O
InChI:   InChI=1/C22H20N2O6/c1-30-14-8-6-13(7-9-14)19-12-16(15-4-2-3-5-17(15)23-19)21(27)24-18(22(28)29)10-11-20(25)26/h2-9,12,18H,10-11H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.41 g/mol  logS: -4.64048  SlogP: 2.9582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114863  Sterimol/B1: 2.76669  Sterimol/B2: 4.38701  Sterimol/B3: 5.34085
  Sterimol/B4: 11.7442  Sterimol/L: 15.2234 
 
 Surface and Volume Properties
  Accessible surface: 687.958  Positive charged surface: 401.507  Negative charged surface: 275.38  Volume: 373
  Hydrophobic surface: 449.176  Hydrophilic surface: 238.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02908998
PUBCHEM-ZINC02674128