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PUBCHEM-ZINC03745944

 MMsINC code: MMs03068106
Type: Neutral
Formula: C20H21NO4
SMILES:   O(CC)c1cc(ccc1)-c1[nH]c2c(cc(OC)cc2C)c1CC(O)=O
InChI:   InChI=1/C20H21NO4/c1-4-25-14-7-5-6-13(9-14)20-17(11-18(22)23)16-10-15(24-3)8-12(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)=77.1663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -4.68927  SlogP: 4.17769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583581  Sterimol/B1: 2.67476  Sterimol/B2: 3.29572  Sterimol/B3: 4.97308
  Sterimol/B4: 7.95202  Sterimol/L: 18.6618 
 
 Surface and Volume Properties
  Accessible surface: 618.04  Positive charged surface: 414.537  Negative charged surface: 199.974  Volume: 330.75
  Hydrophobic surface: 476.573  Hydrophilic surface: 141.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03068107
PUBCHEM-ZINC03745944