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IBS-ZINC05321884

 MMsINC code: MMs01938438
Type: Neutral
Formula: C19H17NO5
SMILES:   O1C(Cc2c(ccc(c2)C)C1=O)(C(=O)Nc1ccc(cc1)C(O)=O)C
InChI:   InChI=1/C19H17NO5/c1-11-3-8-15-13(9-11)10-19(2,25-17(15)23)18(24)20-14-6-4-12(5-7-14)16(21)22/h3-9H,10H2,1-2H3,(H,20,24)(H,21,22)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.347 g/mol  logS: -4.71744  SlogP: 2.80349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162263  Sterimol/B1: 2.19505  Sterimol/B2: 2.51541  Sterimol/B3: 5.89599
  Sterimol/B4: 8.45161  Sterimol/L: 15.3116 
 
 Surface and Volume Properties
  Accessible surface: 565.806  Positive charged surface: 322.918  Negative charged surface: 242.888  Volume: 309.5
  Hydrophobic surface: 385  Hydrophilic surface: 180.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01938439
IBS-ZINC05321884