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MDPI-ZINC04273502

 MMsINC code: MMs02186646
Type: Neutral
Formula: C14H13NO
SMILES:   O\N=C/C=1CCCC=1C#Cc1ccccc1
InChI:   InChI=1/C14H13NO/c16-15-11-14-8-4-7-13(14)10-9-12-5-2-1-3-6-12/h1-3,5-6,11,16H,4,7-8H2/b15-11-

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Potential Energy
Epot(MMFF94)=50.1446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.264 g/mol  logS: -3.4008  SlogP: 2.97861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147244  Sterimol/B1: 2.65782  Sterimol/B2: 2.86353  Sterimol/B3: 4.33104
  Sterimol/B4: 4.37971  Sterimol/L: 14.0878 
 
 Surface and Volume Properties
  Accessible surface: 463.964  Positive charged surface: 280.085  Negative charged surface: 183.879  Volume: 221.875
  Hydrophobic surface: 373.909  Hydrophilic surface: 90.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.