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PUBCHEM-ZINC02390758

 MMsINC code: MMs02887010
Type: Neutral
Formula: C18H16N2O3
SMILES:   Oc1c(C)c(O)ccc1C(=O)Cc1cn(nc1)-c1ccccc1
InChI:   InChI=1/C18H16N2O3/c1-12-16(21)8-7-15(18(12)23)17(22)9-13-10-19-20(11-13)14-5-3-2-4-6-14/h2-8,10-11,21,23H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.337 g/mol  logS: -3.10964  SlogP: 3.01729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675389  Sterimol/B1: 2.40271  Sterimol/B2: 3.35707  Sterimol/B3: 4.52474
  Sterimol/B4: 5.77148  Sterimol/L: 17.6986 
 
 Surface and Volume Properties
  Accessible surface: 556.408  Positive charged surface: 333.655  Negative charged surface: 222.753  Volume: 293.125
  Hydrophobic surface: 429.635  Hydrophilic surface: 126.773
 
 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.