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CHEMDIV-ZINC00181300

 MMsINC code: MMs00836286
Type: Neutral
Formula: C19H19NO4
SMILES:   O(CC)c1ccc(-n2c3c(cc(OC)cc3)c(C(O)=O)c2C)cc1
InChI:   InChI=1/C19H19NO4/c1-4-24-14-7-5-13(6-8-14)20-12(2)18(19(21)22)16-11-15(23-3)9-10-17(16)20/h5-11H,4H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.364 g/mol  logS: -4.10341  SlogP: 4.04442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464333  Sterimol/B1: 3.29075  Sterimol/B2: 3.83443  Sterimol/B3: 4.60412
  Sterimol/B4: 6.79647  Sterimol/L: 16.3516 
 
 Surface and Volume Properties
  Accessible surface: 592.873  Positive charged surface: 376.869  Negative charged surface: 210.767  Volume: 313.625
  Hydrophobic surface: 459.362  Hydrophilic surface: 133.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00836287
CHEMDIV-ZINC00181300