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SIAL-ZINC04952610

 MMsINC code: MMs03926583
Type: Neutral
Formula: C18H15NO3
SMILES:   O=C1c2c(cccc2)C(=O)C1\C(=N\OCC)\c1ccccc1
InChI:   InChI=1/C18H15NO3/c1-2-22-19-16(12-8-4-3-5-9-12)15-17(20)13-10-6-7-11-14(13)18(15)21/h3-11,15H,2H2,1H3/b19-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.322 g/mol  logS: -4.55403  SlogP: 3.1226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116249  Sterimol/B1: 2.57135  Sterimol/B2: 3.03471  Sterimol/B3: 4.43739
  Sterimol/B4: 9.04878  Sterimol/L: 13.4829 
 
 Surface and Volume Properties
  Accessible surface: 541.312  Positive charged surface: 319.006  Negative charged surface: 222.306  Volume: 283.875
  Hydrophobic surface: 442.706  Hydrophilic surface: 98.606
 
 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


MMs03926584
SIAL-ZINC04952610