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ENAMINE-ZINC03248519

 MMsINC code: MMs01329266
Type: Neutral
Formula: C19H19NO4
SMILES:   Oc1ccccc1C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C19H19NO4/c21-17-11-4-3-9-15(17)19(23)24-12-18(22)20-16-10-5-7-13-6-1-2-8-14(13)16/h1-4,6,8-9,11,16,21H,5,7,10,12H2,(H,20,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.364 g/mol  logS: -4.24599  SlogP: 2.83827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533139  Sterimol/B1: 2.44407  Sterimol/B2: 2.68327  Sterimol/B3: 4.74551
  Sterimol/B4: 7.25828  Sterimol/L: 17.2918 
 
 Surface and Volume Properties
  Accessible surface: 586.865  Positive charged surface: 365.838  Negative charged surface: 221.027  Volume: 309.375
  Hydrophobic surface: 473.304  Hydrophilic surface: 113.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.