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IBS-ZINC02113290

 MMsINC code: MMs01788095
Type: Ionized
Formula: C21H18NO7-
SMILES:   O1c2c(ccc(OC)c2)C(C)=C(CC(=O)NC(C(=O)[O-])c2ccc(O)cc2)C1=O
InChI:   InChI=1/C21H19NO7/c1-11-15-8-7-14(28-2)9-17(15)29-21(27)16(11)10-18(24)22-19(20(25)26)12-3-5-13(23)6-4-12/h3-9,19,23H,10H2,1-2H3,(H,22,24)(H,25,26)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.375 g/mol  logS: -4.8781  SlogP: 1.1863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619051  Sterimol/B1: 2.97969  Sterimol/B2: 3.8225  Sterimol/B3: 4.0251
  Sterimol/B4: 6.93972  Sterimol/L: 19.2806 
 
 Surface and Volume Properties
  Accessible surface: 648.29  Positive charged surface: 376.686  Negative charged surface: 271.604  Volume: 357.25
  Hydrophobic surface: 429.421  Hydrophilic surface: 218.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs01788094
IBS-ZINC02113290