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NANOSIN-ZINC01516393

 MMsINC code: MMs02198746
Type: Neutral
Formula: C18H18N2O5
SMILES:   o1c(ccc1C(OCC)=O)-c1c[nH]nc1-c1cc(CC)c(O)cc1O
InChI:   InChI=1/C18H18N2O5/c1-3-10-7-11(14(22)8-13(10)21)17-12(9-19-20-17)15-5-6-16(25-15)18(23)24-4-2/h5-9,21-22H,3-4H2,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.351 g/mol  logS: -5.02358  SlogP: 3.48697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32932  Sterimol/B1: 2.48706  Sterimol/B2: 3.60252  Sterimol/B3: 6.41784
  Sterimol/B4: 8.08345  Sterimol/L: 13.5524 
 
 Surface and Volume Properties
  Accessible surface: 587.261  Positive charged surface: 365.92  Negative charged surface: 221.34  Volume: 316.375
  Hydrophobic surface: 341.92  Hydrophilic surface: 245.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.