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NANOSIN-ZINC01504449

 MMsINC code: MMs02194558
Type: Neutral
Formula: C19H17NO4
SMILES:   o1nc(cc1-c1cc(C)c(cc1O)C)-c1cc2OCCOc2cc1
InChI:   InChI=1/C19H17NO4/c1-11-7-14(16(21)8-12(11)2)18-10-15(20-24-18)13-3-4-17-19(9-13)23-6-5-22-17/h3-4,7-10,21H,5-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.348 g/mol  logS: -5.65708  SlogP: 4.10224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192664  Sterimol/B1: 2.16266  Sterimol/B2: 2.22182  Sterimol/B3: 3.66845
  Sterimol/B4: 5.87164  Sterimol/L: 18.6129 
 
 Surface and Volume Properties
  Accessible surface: 569.672  Positive charged surface: 358.063  Negative charged surface: 211.609  Volume: 303.375
  Hydrophobic surface: 483.319  Hydrophilic surface: 86.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.