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PUBCHEM-ZINC03745920

 MMsINC code: MMs03068097
Type: Neutral
Formula: C20H21NO3
SMILES:   O(C)c1cc(c2[nH]c(-c3ccc(cc3)CC)c(c2c1)CC(O)=O)C
InChI:   InChI=1/C20H21NO3/c1-4-13-5-7-14(8-6-13)20-17(11-18(22)23)16-10-15(24-3)9-12(2)19(16)21-20/h5-10,21H,4,11H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -5.30082  SlogP: 4.34136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381347  Sterimol/B1: 2.50062  Sterimol/B2: 3.85965  Sterimol/B3: 3.93966
  Sterimol/B4: 7.18769  Sterimol/L: 18.162 
 
 Surface and Volume Properties
  Accessible surface: 590.144  Positive charged surface: 383.739  Negative charged surface: 203.08  Volume: 319.5
  Hydrophobic surface: 460.972  Hydrophilic surface: 129.172
 
 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


MMs03068098
PUBCHEM-ZINC03745920