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ASINEX-ZINC04535233

 MMsINC code: MMs00349035
Type: Neutral
Formula: C15H16N2O4
SMILES:   O(C)c1ccc(cc1)CC1C(=O)N(CC=C)C(=O)NC1=O
InChI:   InChI=1/C15H16N2O4/c1-3-8-17-14(19)12(13(18)16-15(17)20)9-10-4-6-11(21-2)7-5-10/h3-7,12H,1,8-9H2,2H3,(H,16,18,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.303 g/mol  logS: -2.55426  SlogP: 1.11827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591043  Sterimol/B1: 3.41911  Sterimol/B2: 3.58051  Sterimol/B3: 3.72765
  Sterimol/B4: 4.77266  Sterimol/L: 16.3754 
 
 Surface and Volume Properties
  Accessible surface: 509.511  Positive charged surface: 332.225  Negative charged surface: 177.287  Volume: 267.625
  Hydrophobic surface: 329.497  Hydrophilic surface: 180.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.