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ASINEX-ZINC04133414

 MMsINC code: MMs00309074
Type: Neutral
Formula: C16H17NO6
SMILES:   OC12C(C(OCCOC)=O)=C(NC1(O)c1c(cccc1)C2=O)C
InChI:   InChI=1/C16H17NO6/c1-9-12(14(19)23-8-7-22-2)15(20)13(18)10-5-3-4-6-11(10)16(15,21)17-9/h3-6,17,20-21H,7-8H2,1-2H3/t15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.313 g/mol  logS: -2.51798  SlogP: 0.1374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670518  Sterimol/B1: 2.10468  Sterimol/B2: 3.32171  Sterimol/B3: 4.00044
  Sterimol/B4: 9.74858  Sterimol/L: 14.3478 
 
 Surface and Volume Properties
  Accessible surface: 542.334  Positive charged surface: 387.488  Negative charged surface: 154.846  Volume: 285.25
  Hydrophobic surface: 399.145  Hydrophilic surface: 143.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.