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CHEMDIV-ZINC02459056

 MMsINC code: MMs00876621
Type: Tautomer
Formula: C20H19NO6
SMILES:   O(C)c1cc(ccc1O)C\1N(CCO)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C20H19NO6/c1-27-15-11-13(7-8-14(15)23)17-16(18(24)12-5-3-2-4-6-12)19(25)20(26)21(17)9-10-22/h2-8,11,17,22-24H,9-10H2,1H3/b18-16+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.373 g/mol  logS: -3.34849  SlogP: 1.9103  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.243433  Sterimol/B1: 1.98899  Sterimol/B2: 2.38352  Sterimol/B3: 6.75013
  Sterimol/B4: 9.94787  Sterimol/L: 13.8065 
 
 Surface and Volume Properties
  Accessible surface: 599.514  Positive charged surface: 405.963  Negative charged surface: 193.55  Volume: 337.5
  Hydrophobic surface: 412.656  Hydrophilic surface: 186.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:


MMs00876619
CHEMDIV-ZINC02459056