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NANOSIN-ZINC00407917

 MMsINC code: MMs02192391
Type: Neutral
Formula: C13H13NO4
SMILES:   o1nc(cc1)CC(=O)c1cc(CC)c(O)cc1O
InChI:   InChI=1/C13H13NO4/c1-2-8-5-10(13(17)7-11(8)15)12(16)6-9-3-4-18-14-9/h3-5,7,15,17H,2,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.25 g/mol  logS: -2.27022  SlogP: 2.07354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425353  Sterimol/B1: 2.127  Sterimol/B2: 2.36172  Sterimol/B3: 3.41093
  Sterimol/B4: 7.02311  Sterimol/L: 14.0615 
 
 Surface and Volume Properties
  Accessible surface: 461.297  Positive charged surface: 258.645  Negative charged surface: 202.653  Volume: 225.75
  Hydrophobic surface: 312.698  Hydrophilic surface: 148.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.