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PUBCHEM-ZINC03746333

 MMsINC code: MMs03068386
Type: Neutral
Formula: C18H17NO4
SMILES:   O(C)c1ccc(cc1)-c1[nH]c2c(cc(OC)cc2)c1CC(O)=O
InChI:   InChI=1/C18H17NO4/c1-22-12-5-3-11(4-6-12)18-15(10-17(20)21)14-9-13(23-2)7-8-16(14)19-18/h3-9,19H,10H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.337 g/mol  logS: -4.20159  SlogP: 3.47917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296473  Sterimol/B1: 2.78822  Sterimol/B2: 3.4075  Sterimol/B3: 4.43643
  Sterimol/B4: 5.69932  Sterimol/L: 18.125 
 
 Surface and Volume Properties
  Accessible surface: 555.331  Positive charged surface: 370.595  Negative charged surface: 181.263  Volume: 294.75
  Hydrophobic surface: 431.366  Hydrophilic surface: 123.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03068387
PUBCHEM-ZINC03746333