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ACROSORGANICS-ZINC02243037

 MMsINC code: MMs00013278
Type: Neutral
Formula: C7H8O2
SMILES:   o1c(ccc1C=O)CC
InChI:   InChI=1/C7H8O2/c1-2-6-3-4-7(5-8)9-6/h3-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.139 g/mol  logS: -1.65772  SlogP: 1.65447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0866156  Sterimol/B1: 2.15816  Sterimol/B2: 3.37427  Sterimol/B3: 3.45951
  Sterimol/B4: 4.19714  Sterimol/L: 10.4935 
 
 Surface and Volume Properties
  Accessible surface: 313.068  Positive charged surface: 201.771  Negative charged surface: 111.297  Volume: 124.5
  Hydrophobic surface: 211.693  Hydrophilic surface: 101.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.