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PUBCHEM-ZINC00337337

 MMsINC code: MMs02658195
Type: Neutral
Formula: C10H10ClNO
SMILES:   ClCC1ON=C(C1)c1ccccc1
InChI:   InChI=1/C10H10ClNO/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=42.7339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.649 g/mol  logS: -2.71338  SlogP: 2.4184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0301348  Sterimol/B1: 2.84054  Sterimol/B2: 3.01901  Sterimol/B3: 3.55947
  Sterimol/B4: 4.04724  Sterimol/L: 13.7788 
 
 Surface and Volume Properties
  Accessible surface: 395.921  Positive charged surface: 196.543  Negative charged surface: 199.378  Volume: 181.75
  Hydrophobic surface: 280.643  Hydrophilic surface: 115.278
 
 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.