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ENAMINE-ZINC06787581

 MMsINC code: MMs01697447
Type: Tautomer
Formula: C20H24N2O3
SMILES:   O(C)c1ccc(cc1)C(CNCC(O)CO)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H24N2O3/c1-25-16-8-6-14(7-9-16)18(11-21-10-15(24)13-23)19-12-22-20-5-3-2-4-17(19)20/h2-9,12,15,18,21-24H,10-11,13H2,1H3/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -2.76451  SlogP: 2.2512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148072  Sterimol/B1: 3.12439  Sterimol/B2: 3.75058  Sterimol/B3: 4.83277
  Sterimol/B4: 9.52335  Sterimol/L: 17.3073 
 
 Surface and Volume Properties
  Accessible surface: 635.964  Positive charged surface: 437.611  Negative charged surface: 194.28  Volume: 340.75
  Hydrophobic surface: 486.541  Hydrophilic surface: 149.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs01697446
ENAMINE-ZINC06787581