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PUBCHEM-ZINC03638461

 MMsINC code: MMs03030444
Type: Neutral
Formula: C20H17NO6
SMILES:   O(C)c1ccc(cc1)-c1c([nH]c(C(O)=O)c1C(O)=O)-c1ccc(OC)cc1
InChI:   InChI=1/C20H17NO6/c1-26-13-7-3-11(4-8-13)15-16(19(22)23)18(20(24)25)21-17(15)12-5-9-14(27-2)10-6-12/h3-10,21H,1-2H3,(H,22,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.357 g/mol  logS: -4.84214  SlogP: 3.7623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103005  Sterimol/B1: 2.34688  Sterimol/B2: 2.92473  Sterimol/B3: 4.31203
  Sterimol/B4: 11.0246  Sterimol/L: 15.1009 
 
 Surface and Volume Properties
  Accessible surface: 607.821  Positive charged surface: 399.991  Negative charged surface: 207.83  Volume: 331.875
  Hydrophobic surface: 389.27  Hydrophilic surface: 218.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03030445
PUBCHEM-ZINC03638461