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ACROSORGANICS-ZINC01766070

 MMsINC code: MMs00011927
Type: Neutral
Formula: C5H8O2
SMILES:   OC(=O)C1CC1C
InChI:   InChI=1/C5H8O2/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H,6,7)/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.117 g/mol  logS: -0.41046  SlogP: 0.727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182688  Sterimol/B1: 2.47145  Sterimol/B2: 2.86846  Sterimol/B3: 3.10979
  Sterimol/B4: 3.90939  Sterimol/L: 9.37366 
 
 Surface and Volume Properties
  Accessible surface: 276.901  Positive charged surface: 171.508  Negative charged surface: 105.394  Volume: 103.125
  Hydrophobic surface: 157.231  Hydrophilic surface: 119.67
 
 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


MMs00011928
ACROSORGANICS-ZINC01766070