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ENAMINE-ZINC03405640

 MMsINC code: MMs01422579
Type: Neutral
Formula: C18H20N2O4
SMILES:   O(C(C(=O)Nc1cc(OC)ccc1)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C18H20N2O4/c1-12(18(22)20-15-5-4-6-17(11-15)23-3)24-16-9-7-14(8-10-16)19-13(2)21/h4-12H,1-3H3,(H,19,21)(H,20,22)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.368 g/mol  logS: -4.01873  SlogP: 3.0596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341064  Sterimol/B1: 1.969  Sterimol/B2: 3.94232  Sterimol/B3: 4.27508
  Sterimol/B4: 5.30561  Sterimol/L: 20.601 
 
 Surface and Volume Properties
  Accessible surface: 607.859  Positive charged surface: 388.342  Negative charged surface: 219.516  Volume: 315.75
  Hydrophobic surface: 481.943  Hydrophilic surface: 125.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.