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PUBCHEM-ZINC03746335

 MMsINC code: MMs03068388
Type: Neutral
Formula: C18H17NO3
SMILES:   O(C)c1cc2c([nH]c(-c3cc(ccc3)C)c2CC(O)=O)cc1
InChI:   InChI=1/C18H17NO3/c1-11-4-3-5-12(8-11)18-15(10-17(20)21)14-9-13(22-2)6-7-16(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)=66.5238 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: 0.0692879  Sterimol/B1: 2.70112  Sterimol/B2: 2.72569  Sterimol/B3: 4.67017
  Sterimol/B4: 7.5674  Sterimol/L: 16.2944 
 
 Surface and Volume Properties
  Accessible surface: 539.308  Positive charged surface: 339.528  Negative charged surface: 195.782  Volume: 285.375
  Hydrophobic surface: 421.3  Hydrophilic surface: 118.008
 
 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


MMs03068389
PUBCHEM-ZINC03746335