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ENAMINE-ZINC03386160

 MMsINC code: MMs01410658
Type: Neutral
Formula: C19H17NO6
SMILES:   O1CCOc2c1cc(NC(=O)C(OC(=O)c1ccc(cc1)C=O)C)cc2
InChI:   InChI=1/C19H17NO6/c1-12(26-19(23)14-4-2-13(11-21)3-5-14)18(22)20-15-6-7-16-17(10-15)25-9-8-24-16/h2-7,10-12H,8-9H2,1H3,(H,20,22)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.346 g/mol  logS: -4.34596  SlogP: 2.4543  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0433059  Sterimol/B1: 2.13286  Sterimol/B2: 2.44388  Sterimol/B3: 5.02379
  Sterimol/B4: 7.48473  Sterimol/L: 19.8104 
 
 Surface and Volume Properties
  Accessible surface: 622.923  Positive charged surface: 394.755  Negative charged surface: 228.168  Volume: 321.5
  Hydrophobic surface: 450.988  Hydrophilic surface: 171.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.