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ENAMINE-ZINC03529458

 MMsINC code: MMs01492888
Type: Neutral
Formula: C19H19NO5
SMILES:   Oc1cc(O)ccc1C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C19H19NO5/c21-13-8-9-15(17(22)10-13)19(24)25-11-18(23)20-16-7-3-5-12-4-1-2-6-14(12)16/h1-2,4,6,8-10,16,21-22H,3,5,7,11H2,(H,20,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.363 g/mol  logS: -3.88404  SlogP: 2.54387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586006  Sterimol/B1: 2.44869  Sterimol/B2: 3.12781  Sterimol/B3: 4.62389
  Sterimol/B4: 7.24115  Sterimol/L: 17.7083 
 
 Surface and Volume Properties
  Accessible surface: 601.298  Positive charged surface: 381.358  Negative charged surface: 219.94  Volume: 317.375
  Hydrophobic surface: 437.707  Hydrophilic surface: 163.591
 
 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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Ions/Tautomers related molecules: no related molecules available.