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CHEMBRIDGE-ZINC04868817

 MMsINC code: MMs00806731
Type: Neutral
Formula: C20H23NO4
SMILES:   O(CC(=O)Nc1ccc(cc1)CC(O)=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H23NO4/c1-20(2,3)15-6-10-17(11-7-15)25-13-18(22)21-16-8-4-14(5-9-16)12-19(23)24/h4-11H,12-13H2,1-3H3,(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -5.48214  SlogP: 3.62867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223574  Sterimol/B1: 2.26223  Sterimol/B2: 3.77174  Sterimol/B3: 4.27815
  Sterimol/B4: 4.88915  Sterimol/L: 21.3225 
 
 Surface and Volume Properties
  Accessible surface: 636.92  Positive charged surface: 403.754  Negative charged surface: 233.166  Volume: 336.625
  Hydrophobic surface: 438.514  Hydrophilic surface: 198.406
 
 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


MMs00806732
CHEMBRIDGE-ZINC04868817