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MDPI-ZINC03851574

 MMsINC code: MMs02183379
Type: Neutral
Formula: C9H10O2
SMILES:   OC1=CC(C)=C(C=CC1=O)C
InChI:   InChI=1/C9H10O2/c1-6-3-4-8(10)9(11)5-7(6)2/h3-5H,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.177 g/mol  logS: -1.92307  SlogP: 1.9036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0332709  Sterimol/B1: 2.37399  Sterimol/B2: 2.50442  Sterimol/B3: 3.18959
  Sterimol/B4: 5.03121  Sterimol/L: 9.49837 
 
 Surface and Volume Properties
  Accessible surface: 329.032  Positive charged surface: 183.225  Negative charged surface: 145.807  Volume: 151
  Hydrophobic surface: 246.126  Hydrophilic surface: 82.906
 
 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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Ions/Tautomers related molecules: no related molecules available.