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CHEMDIV-ZINC00133533

 MMsINC code: MMs00834291
Type: Neutral
Formula: C20H23NO4
SMILES:   O(CC(=O)Nc1ccc(cc1)C(O)=O)c1cc(ccc1C(C)(C)C)C
InChI:   InChI=1/C20H23NO4/c1-13-5-10-16(20(2,3)4)17(11-13)25-12-18(22)21-15-8-6-14(7-9-15)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -5.58114  SlogP: 4.00822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362474  Sterimol/B1: 2.12626  Sterimol/B2: 3.08471  Sterimol/B3: 4.14645
  Sterimol/B4: 8.94826  Sterimol/L: 17.8222 
 
 Surface and Volume Properties
  Accessible surface: 613.984  Positive charged surface: 380.803  Negative charged surface: 233.181  Volume: 338.125
  Hydrophobic surface: 429.919  Hydrophilic surface: 184.065
 
 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


MMs00834292
CHEMDIV-ZINC00133533