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PUBCHEM-ZINC03752545

 MMsINC code: MMs03070289
Type: Neutral
Formula: C18H17NO3
SMILES:   O(C)c1ccc(cc1)-c1[nH]c2c(cc(cc2)C)c1CC(O)=O
InChI:   InChI=1/C18H17NO3/c1-11-3-8-16-14(9-11)15(10-17(20)21)18(19-16)12-4-6-13(22-2)7-5-12/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)=67.7809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.338 g/mol  logS: -4.62513  SlogP: 3.77899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605819  Sterimol/B1: 2.74572  Sterimol/B2: 4.24507  Sterimol/B3: 4.9303
  Sterimol/B4: 5.30109  Sterimol/L: 16.934 
 
 Surface and Volume Properties
  Accessible surface: 547.593  Positive charged surface: 345.378  Negative charged surface: 198.277  Volume: 286.75
  Hydrophobic surface: 426.803  Hydrophilic surface: 120.79
 
 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


MMs03070290
PUBCHEM-ZINC03752545