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ACROSORGANICS-ZINC02169987

 MMsINC code: MMs00013159
Type: Neutral
Formula: C10H9ClO
SMILES:   ClC(=O)C1CC1c1ccccc1
InChI:   InChI=1/C10H9ClO/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=46.1294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.634 g/mol  logS: -2.55415  SlogP: 2.821  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.208464  Sterimol/B1: 3.05275  Sterimol/B2: 3.42251  Sterimol/B3: 4.28437
  Sterimol/B4: 4.74923  Sterimol/L: 9.8884 
 
 Surface and Volume Properties
  Accessible surface: 355.448  Positive charged surface: 166.903  Negative charged surface: 188.545  Volume: 170.625
  Hydrophobic surface: 244.776  Hydrophilic surface: 110.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.