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MDPI-ZINC04261451

 MMsINC code: MMs02184694
Type: Tautomer
Formula: C11H12O2
SMILES:   O=C\C=C(/O)\CCc1ccccc1
InChI:   InChI=1/C11H12O2/c12-9-8-11(13)7-6-10-4-2-1-3-5-10/h1-5,8-9,13H,6-7H2/b11-8-

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Potential Energy
Epot(MMFF94)=38.9674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.215 g/mol  logS: -1.51428  SlogP: 2.25997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0342887  Sterimol/B1: 2.49119  Sterimol/B2: 3.0056  Sterimol/B3: 3.59082
  Sterimol/B4: 3.87239  Sterimol/L: 13.6002 
 
 Surface and Volume Properties
  Accessible surface: 393.582  Positive charged surface: 217.184  Negative charged surface: 176.398  Volume: 180.625
  Hydrophobic surface: 290.535  Hydrophilic surface: 103.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02184691
MDPI-ZINC04261451