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IBS-ZINC04042470

 MMsINC code: MMs01877124
Type: Neutral
Formula: C20H18N2O6
SMILES:   O(C)c1cc2c([nH]c(C(O)=O)c2CCNC(=O)c2ccccc2C(O)=O)cc1
InChI:   InChI=1/C20H18N2O6/c1-28-11-6-7-16-15(10-11)12(17(22-16)20(26)27)8-9-21-18(23)13-4-2-3-5-14(13)19(24)25/h2-7,10,22H,8-9H2,1H3,(H,21,23)(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.372 g/mol  logS: -3.79238  SlogP: 2.54537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433612  Sterimol/B1: 2.51924  Sterimol/B2: 2.52379  Sterimol/B3: 4.16726
  Sterimol/B4: 10.7118  Sterimol/L: 16.8774 
 
 Surface and Volume Properties
  Accessible surface: 640.928  Positive charged surface: 403.899  Negative charged surface: 232.264  Volume: 340.625
  Hydrophobic surface: 398.175  Hydrophilic surface: 242.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs01877125
IBS-ZINC04042470