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CHEMDIV-ZINC05413980

 MMsINC code: MMs00996061
Type: Neutral
Formula: C20H23NO4
SMILES:   O(C)c1ccc(NC(=O)C(Cc2ccc(cc2)C)C(C(O)=O)C)cc1
InChI:   InChI=1/C20H23NO4/c1-13-4-6-15(7-5-13)12-18(14(2)20(23)24)19(22)21-16-8-10-17(25-3)11-9-16/h4-11,14,18H,12H2,1-3H3,(H,21,22)(H,23,24)/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -3.77665  SlogP: 3.52169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631247  Sterimol/B1: 2.96243  Sterimol/B2: 3.02928  Sterimol/B3: 4.28943
  Sterimol/B4: 6.53007  Sterimol/L: 19.1612 
 
 Surface and Volume Properties
  Accessible surface: 606.599  Positive charged surface: 387.918  Negative charged surface: 218.681  Volume: 334.5
  Hydrophobic surface: 486.204  Hydrophilic surface: 120.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00996062
CHEMDIV-ZINC05413980