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ASINEX-ZINC04893089

 MMsINC code: MMs00396682
Type: Neutral
Formula: C14H18N2O5
SMILES:   OC(C(N\C(=C\C(=O)C)\C)CO)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H18N2O5/c1-9(7-10(2)18)15-13(8-17)14(19)11-3-5-12(6-4-11)16(20)21/h3-7,13-15,17,19H,8H2,1-2H3/b9-7-/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.307 g/mol  logS: -2.42797  SlogP: 1.167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.256961  Sterimol/B1: 2.25626  Sterimol/B2: 4.92597  Sterimol/B3: 5.70181
  Sterimol/B4: 6.27282  Sterimol/L: 11.9954 
 
 Surface and Volume Properties
  Accessible surface: 512.458  Positive charged surface: 290.294  Negative charged surface: 222.164  Volume: 269
  Hydrophobic surface: 329.678  Hydrophilic surface: 182.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00396683
ASINEX-ZINC04893089