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ASINEX-ZINC00199222

MMsINC code: MMs00090947

Type: Neutral
Formula: C17H22N2O4
SMILES:   O(CC(O)CN1C(=O)C(NC1=O)(C)C)c1ccccc1CC=C
InChI:   InChI=1/C17H22N2O4/c1-4-7-12-8-5-6-9-14(12)23-11-13(20)10-19-15(21)17(2,3)18-16(19)22/h4-6,8-9,13,20H,1,7,10-11H2,2-3H3,(H,18,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.3237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -3.48925  SlogP: 1.48517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063073  Sterimol/B1: 2.55992  Sterimol/B2: 3.77564  Sterimol/B3: 5.38688
  Sterimol/B4: 6.78459  Sterimol/L: 16.6631 
 
 Surface and Volume Properties
  Accessible surface: 591.37  Positive charged surface: 371.84  Negative charged surface: 219.53  Volume: 311.5
  Hydrophobic surface: 384.246  Hydrophilic surface: 207.124
 
 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.