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PUBCHEM-ZINC03755083

 MMsINC code: MMs03070661
Type: Neutral
Formula: C19H19NO3
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(c1CC(O)=O)c(cc(c2)C)C
InChI:   InChI=1/C19H19NO3/c1-11-7-12(2)18-15(10-17(21)22)19(20-16(18)8-11)13-5-4-6-14(9-13)23-3/h4-9,20H,10H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.365 g/mol  logS: -5.09905  SlogP: 4.08741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458579  Sterimol/B1: 2.5227  Sterimol/B2: 2.96084  Sterimol/B3: 3.84799
  Sterimol/B4: 8.6274  Sterimol/L: 15.8156 
 
 Surface and Volume Properties
  Accessible surface: 555.168  Positive charged surface: 347.783  Negative charged surface: 203.749  Volume: 304.375
  Hydrophobic surface: 444.87  Hydrophilic surface: 110.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03070662
PUBCHEM-ZINC03755083