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ASINEX-ZINC04587530

 MMsINC code: MMs00353880
Type: Neutral
Formula: C13H19NO4
SMILES:   O1C(CO)C(O)C(O)C1Nc1cc(C)c(cc1)C
InChI:   InChI=1/C13H19NO4/c1-7-3-4-9(5-8(7)2)14-13-12(17)11(16)10(6-15)18-13/h3-5,10-17H,6H2,1-2H3/t10-,11+,12+,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.298 g/mol  logS: -1.69377  SlogP: 0.15434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122729  Sterimol/B1: 2.68901  Sterimol/B2: 4.35076  Sterimol/B3: 4.63939
  Sterimol/B4: 5.0037  Sterimol/L: 13.7719 
 
 Surface and Volume Properties
  Accessible surface: 490.21  Positive charged surface: 337.903  Negative charged surface: 152.307  Volume: 242.5
  Hydrophobic surface: 335.713  Hydrophilic surface: 154.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.