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ASINEX-ZINC04488760

 MMsINC code: MMs00342592
Type: Neutral
Formula: C15H19NO5
SMILES:   O=C1c2c([nH]c(C(OCC)=O)c2C)CC(C)C1C(OC)=O
InChI:   InChI=1/C15H19NO5/c1-5-21-15(19)12-8(3)11-9(16-12)6-7(2)10(13(11)17)14(18)20-4/h7,10,16H,5-6H2,1-4H3/t7-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.319 g/mol  logS: -2.37377  SlogP: 1.66389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184676  Sterimol/B1: 2.44554  Sterimol/B2: 4.94021  Sterimol/B3: 5.39038
  Sterimol/B4: 6.06692  Sterimol/L: 14.8411 
 
 Surface and Volume Properties
  Accessible surface: 532.234  Positive charged surface: 389.831  Negative charged surface: 142.403  Volume: 273.5
  Hydrophobic surface: 375.541  Hydrophilic surface: 156.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.