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ASINEX-ZINC00071501

 MMsINC code: MMs00069219
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9678 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: 0.179186  Sterimol/B1: 2.47005  Sterimol/B2: 4.15691  Sterimol/B3: 4.34683
  Sterimol/B4: 9.61465  Sterimol/L: 13.5158 
 
 Surface and Volume Properties
  Accessible surface: 532.958  Positive charged surface: 336.769  Negative charged surface: 196.189  Volume: 291.75
  Hydrophobic surface: 323.788  Hydrophilic surface: 209.17
 
 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.