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PUBCHEM-ZINC06520584

 MMsINC code: MMs03779034
Type: Neutral
Formula: C16H20N2O4
SMILES:   O=C1NC(=O)N(C(OCCO)C)C(Cc2ccccc2)=C1C
InChI:   InChI=1/C16H20N2O4/c1-11-14(10-13-6-4-3-5-7-13)18(12(2)22-9-8-19)16(21)17-15(11)20/h3-7,12,19H,8-10H2,1-2H3,(H,17,20,21)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -2.60022  SlogP: 1.40977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205663  Sterimol/B1: 2.87567  Sterimol/B2: 2.90454  Sterimol/B3: 4.85319
  Sterimol/B4: 7.95141  Sterimol/L: 14.2264 
 
 Surface and Volume Properties
  Accessible surface: 517.9  Positive charged surface: 333.288  Negative charged surface: 184.611  Volume: 287
  Hydrophobic surface: 349.012  Hydrophilic surface: 168.888
 
 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.