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ASINEX-ZINC00862065

 MMsINC code: MMs00197694
Type: Tautomer
Formula: C21H21NO4
SMILES:   OC1=C(C(=O)c2ccccc2)C(N(CC(C)C)C1=O)c1ccc(O)cc1
InChI:   InChI=1/C21H21NO4/c1-13(2)12-22-18(14-8-10-16(23)11-9-14)17(20(25)21(22)26)19(24)15-6-4-3-5-7-15/h3-11,13,18,23,25H,12H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -4.2314  SlogP: 3.722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.320818  Sterimol/B1: 2.45362  Sterimol/B2: 3.0045  Sterimol/B3: 6.75169
  Sterimol/B4: 9.36673  Sterimol/L: 14.2198 
 
 Surface and Volume Properties
  Accessible surface: 589.095  Positive charged surface: 346.237  Negative charged surface: 242.858  Volume: 341
  Hydrophobic surface: 396.62  Hydrophilic surface: 192.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00197693
ASINEX-ZINC00862065