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CHEMDIV-ZINC00102435

 MMsINC code: MMs00832773
Type: Neutral
Formula: C15H17NO3
SMILES:   o1nc(C)c(COc2ccc(cc2)C(=O)CC)c1C
InChI:   InChI=1/C15H17NO3/c1-4-15(17)12-5-7-13(8-6-12)18-9-14-10(2)16-19-11(14)3/h5-8H,4,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.305 g/mol  logS: -2.99033  SlogP: 3.72954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781745  Sterimol/B1: 2.4705  Sterimol/B2: 4.60836  Sterimol/B3: 4.6249
  Sterimol/B4: 4.87118  Sterimol/L: 15.984 
 
 Surface and Volume Properties
  Accessible surface: 516.044  Positive charged surface: 299.329  Negative charged surface: 216.715  Volume: 257.25
  Hydrophobic surface: 428.087  Hydrophilic surface: 87.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.