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PUBCHEM-ZINC03742259

 MMsINC code: MMs03067215
Type: Neutral
Formula: C20H21NO3
SMILES:   O(CC)c1cc(ccc1)-c1[nH]c2c(cc(cc2C)C)c1CC(O)=O
InChI:   InChI=1/C20H21NO3/c1-4-24-15-7-5-6-14(10-15)20-17(11-18(22)23)16-9-12(2)8-13(3)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)=68.1711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -5.11281  SlogP: 4.47751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644901  Sterimol/B1: 2.66816  Sterimol/B2: 3.86588  Sterimol/B3: 5.00622
  Sterimol/B4: 7.5765  Sterimol/L: 17.587 
 
 Surface and Volume Properties
  Accessible surface: 599.677  Positive charged surface: 379.17  Negative charged surface: 217.098  Volume: 321.875
  Hydrophobic surface: 467.503  Hydrophilic surface: 132.174
 
 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


MMs03067216
PUBCHEM-ZINC03742259