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PUBCHEM-ZINC03746330

 MMsINC code: MMs03068383
Type: Neutral
Formula: C20H21NO3
SMILES:   O(C)c1cc2c([nH]c(-c3ccc(cc3)C(C)C)c2CC(O)=O)cc1
InChI:   InChI=1/C20H21NO3/c1-12(2)13-4-6-14(7-5-13)20-17(11-19(22)23)16-10-15(24-3)8-9-18(16)21-20/h4-10,12,21H,11H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -5.65557  SlogP: 4.59397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393894  Sterimol/B1: 2.04269  Sterimol/B2: 3.78782  Sterimol/B3: 4.71838
  Sterimol/B4: 6.4694  Sterimol/L: 18.1661 
 
 Surface and Volume Properties
  Accessible surface: 587.551  Positive charged surface: 382.213  Negative charged surface: 202  Volume: 319.125
  Hydrophobic surface: 434.766  Hydrophilic surface: 152.785
 
 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


MMs03068384
PUBCHEM-ZINC03746330