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ACROSORGANICS-ZINC00155598

 MMsINC code: MMs00005183
Type: Neutral
Formula: C9H10O3
SMILES:   Oc1cc(O)ccc1C(=O)CC
InChI:   InChI=1/C9H10O3/c1-2-8(11)7-4-3-6(10)5-9(7)12/h3-5,10,12H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -1.17502  SlogP: 1.6905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280196  Sterimol/B1: 2.42583  Sterimol/B2: 2.50661  Sterimol/B3: 3.83132
  Sterimol/B4: 4.37498  Sterimol/L: 11.878 
 
 Surface and Volume Properties
  Accessible surface: 351.642  Positive charged surface: 227.083  Negative charged surface: 124.559  Volume: 160.375
  Hydrophobic surface: 211.518  Hydrophilic surface: 140.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.