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ASINEX-ZINC04614598

 MMsINC code: MMs00356328
Type: Neutral
Formula: C18H21NO6
SMILES:   OC12C(C(OCCOC(C)C)=O)=C(NC1(O)c1c(cccc1)C2=O)C
InChI:   InChI=1/C18H21NO6/c1-10(2)24-8-9-25-16(21)14-11(3)19-18(23)13-7-5-4-6-12(13)15(20)17(14,18)22/h4-7,10,19,22-23H,8-9H2,1-3H3/t17-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.367 g/mol  logS: -3.1724  SlogP: 0.916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807271  Sterimol/B1: 1.969  Sterimol/B2: 3.27052  Sterimol/B3: 3.69477
  Sterimol/B4: 10.2602  Sterimol/L: 14.7517 
 
 Surface and Volume Properties
  Accessible surface: 595.517  Positive charged surface: 402.652  Negative charged surface: 192.864  Volume: 321.25
  Hydrophobic surface: 417.316  Hydrophilic surface: 178.201
 
 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.