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ACROSORGANICS-ZINC03870255

 MMsINC code: MMs00016150
Type: Neutral
Formula: C7H10O2
SMILES:   OC1C(=CC=CC1O)C
InChI:   InChI=1/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -0.36289  SlogP: 0.2243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29845  Sterimol/B1: 2.96209  Sterimol/B2: 3.42356  Sterimol/B3: 3.91234
  Sterimol/B4: 3.94531  Sterimol/L: 8.78826 
 
 Surface and Volume Properties
  Accessible surface: 306.305  Positive charged surface: 202.883  Negative charged surface: 103.423  Volume: 129
  Hydrophobic surface: 200.965  Hydrophilic surface: 105.34
 
 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.