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ASINEX-ZINC00071496

 MMsINC code: MMs00069218
Type: Neutral
Formula: C16H20N2O4
SMILES:   Oc1cc(ccc1)C1NC(=O)NC(C)=C1C(OCC(C)C)=O
InChI:   InChI=1/C16H20N2O4/c1-9(2)8-22-15(20)13-10(3)17-16(21)18-14(13)11-5-4-6-12(19)7-11/h4-7,9,14,19H,8H2,1-3H3,(H2,17,18,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -2.88636  SlogP: 2.3148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160242  Sterimol/B1: 2.33567  Sterimol/B2: 2.93706  Sterimol/B3: 4.31661
  Sterimol/B4: 8.33093  Sterimol/L: 13.6698 
 
 Surface and Volume Properties
  Accessible surface: 519.697  Positive charged surface: 334.418  Negative charged surface: 185.279  Volume: 287.875
  Hydrophobic surface: 323.894  Hydrophilic surface: 195.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.