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PUBCHEM-ZINC01705023

 MMsINC code: MMs02818941
Type: Neutral
Formula: C14H17NO3
SMILES:   O(CC)c1cc2c(n(C)c(C)c2CC(O)=O)cc1
InChI:   InChI=1/C14H17NO3/c1-4-18-10-5-6-13-12(7-10)11(8-14(16)17)9(2)15(13)3/h5-7H,4,8H2,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.294 g/mol  logS: -2.29064  SlogP: 2.87169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453169  Sterimol/B1: 2.69889  Sterimol/B2: 3.46725  Sterimol/B3: 4.96053
  Sterimol/B4: 5.77605  Sterimol/L: 14.0197 
 
 Surface and Volume Properties
  Accessible surface: 488.616  Positive charged surface: 329.744  Negative charged surface: 155.324  Volume: 244.75
  Hydrophobic surface: 364.036  Hydrophilic surface: 124.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02818942
PUBCHEM-ZINC01705023