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CHEMBLOCK-ZINC01421055

 MMsINC code: MMs00518491
Type: Neutral
Formula: C15H14N2O3
SMILES:   OC(=O)c1ccc(cc1)\C=C(\C(=O)N1CCCC1)/C#N
InChI:   InChI=1/C15H14N2O3/c16-10-13(14(18)17-7-1-2-8-17)9-11-3-5-12(6-4-11)15(19)20/h3-6,9H,1-2,7-8H2,(H,19,20)/b13-9+

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Potential Energy
Epot(MMFF94)=72.9396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.288 g/mol  logS: -2.83958  SlogP: 1.91418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246193  Sterimol/B1: 2.27154  Sterimol/B2: 3.34227  Sterimol/B3: 3.64443
  Sterimol/B4: 4.61848  Sterimol/L: 16.7173 
 
 Surface and Volume Properties
  Accessible surface: 493.466  Positive charged surface: 301.684  Negative charged surface: 191.782  Volume: 252.875
  Hydrophobic surface: 320.108  Hydrophilic surface: 173.358
 
 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


MMs00518492
CHEMBLOCK-ZINC01421055