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MDPI-ZINC03847696

 MMsINC code: MMs02181210
Type: Neutral
Formula: C10H14O2
SMILES:   OC1CC2=C(CC1O)CC=CC2
InChI:   InChI=1/C10H14O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-2,9-12H,3-6H2/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -0.66854  SlogP: 1.1486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159579  Sterimol/B1: 2.30581  Sterimol/B2: 2.93372  Sterimol/B3: 3.50569
  Sterimol/B4: 5.55251  Sterimol/L: 10.4791 
 
 Surface and Volume Properties
  Accessible surface: 351.041  Positive charged surface: 276.961  Negative charged surface: 74.0801  Volume: 169.5
  Hydrophobic surface: 226.293  Hydrophilic surface: 124.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.