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ALFAAESAR-ZINC01297855

 MMsINC code: MMs00021219
Type: Neutral
Formula: C8H10O2
SMILES:   OC(=O)C1C2CC(C1)C=C2
InChI:   InChI=1/C8H10O2/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,9,10)/t5-,6+,7-/m0/s1

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Potential Energy
Epot(MMFF94)=37.5946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.166 g/mol  logS: -0.68976  SlogP: 1.2832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.407279  Sterimol/B1: 2.73307  Sterimol/B2: 3.52213  Sterimol/B3: 4.3025
  Sterimol/B4: 4.4319  Sterimol/L: 9.21044 
 
 Surface and Volume Properties
  Accessible surface: 310.329  Positive charged surface: 219.463  Negative charged surface: 90.8663  Volume: 135.25
  Hydrophobic surface: 197.978  Hydrophilic surface: 112.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00021220
ALFAAESAR-ZINC01297855