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PUBCHEM-ZINC06169975

 MMsINC code: MMs03578293
Type: Neutral
Formula: C19H19NO4
SMILES:   O(C)c1cc(cc(OC)c1)C(CC(O)=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H19NO4/c1-23-13-7-12(8-14(9-13)24-2)16(10-19(21)22)17-11-20-18-6-4-3-5-15(17)18/h3-9,11,16,20H,10H2,1-2H3,(H,21,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.364 g/mol  logS: -3.33079  SlogP: 3.7917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227522  Sterimol/B1: 2.22957  Sterimol/B2: 2.36757  Sterimol/B3: 6.09404
  Sterimol/B4: 7.65755  Sterimol/L: 14.0394 
 
 Surface and Volume Properties
  Accessible surface: 569.393  Positive charged surface: 391.643  Negative charged surface: 175.218  Volume: 311.125
  Hydrophobic surface: 429.277  Hydrophilic surface: 140.116
 
 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


MMs03578294
PUBCHEM-ZINC06169975