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PUBCHEM-ZINC05595080

 MMsINC code: MMs03317988
Type: Neutral
Formula: C18H16N2O3
SMILES:   OC(=O)CCCC(=O)n1c2c(nc1-c1ccccc1)cccc2
InChI:   InChI=1/C18H16N2O3/c21-16(11-6-12-17(22)23)20-15-10-5-4-9-14(15)19-18(20)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.337 g/mol  logS: -4.73301  SlogP: 3.5984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625925  Sterimol/B1: 2.4042  Sterimol/B2: 3.16533  Sterimol/B3: 3.51385
  Sterimol/B4: 10.3004  Sterimol/L: 15.1389 
 
 Surface and Volume Properties
  Accessible surface: 556.064  Positive charged surface: 304.804  Negative charged surface: 251.259  Volume: 292.375
  Hydrophobic surface: 413.327  Hydrophilic surface: 142.737
 
 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


MMs03317989
PUBCHEM-ZINC05595080