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MDPI-ZINC01658025

 MMsINC code: MMs02175898
Type: Neutral
Formula: C12H14ClOP
SMILES:   ClC=1CCP(=O)(CC=1C)c1ccccc1
InChI:   InChI=1/C12H14ClOP/c1-10-9-15(14,8-7-12(10)13)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=50.8508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.67 g/mol  logS: -2.31048  SlogP: 2.6302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123525  Sterimol/B1: 2.44651  Sterimol/B2: 2.8961  Sterimol/B3: 4.617
  Sterimol/B4: 5.75353  Sterimol/L: 13.5371 
 
 Surface and Volume Properties
  Accessible surface: 431.025  Positive charged surface: 231.976  Negative charged surface: 199.049  Volume: 224.25
  Hydrophobic surface: 402.656  Hydrophilic surface: 28.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.