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CHEMDIV-ZINC00087986

 MMsINC code: MMs00831767
Type: Neutral
Formula: C19H21NO4
SMILES:   O(CC(=O)Nc1ccc(cc1)C(O)=O)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C19H21NO4/c1-12(2)16-9-4-13(3)10-17(16)24-11-18(21)20-15-7-5-14(6-8-15)19(22)23/h4-10,12H,11H2,1-3H3,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -5.06592  SlogP: 3.83412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343106  Sterimol/B1: 2.13713  Sterimol/B2: 3.02925  Sterimol/B3: 4.19817
  Sterimol/B4: 8.84371  Sterimol/L: 17.8327 
 
 Surface and Volume Properties
  Accessible surface: 609.25  Positive charged surface: 382.027  Negative charged surface: 227.223  Volume: 321.5
  Hydrophobic surface: 427.541  Hydrophilic surface: 181.709
 
 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


MMs00831768
CHEMDIV-ZINC00087986