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ENAMINE-ZINC03297159

 MMsINC code: MMs01356569
Type: Neutral
Formula: C10H10Cl3NO2
SMILES:   ClC(Cl)(Cl)C(O)CC(=O)Nc1ccccc1
InChI:   InChI=1/C10H10Cl3NO2/c11-10(12,13)8(15)6-9(16)14-7-4-2-1-3-5-7/h1-5,8,15H,6H2,(H,14,16)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=59.4013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.554 g/mol  logS: -3.67411  SlogP: 3.1662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564598  Sterimol/B1: 3.26596  Sterimol/B2: 3.43618  Sterimol/B3: 4.19945
  Sterimol/B4: 4.34729  Sterimol/L: 14.4572 
 
 Surface and Volume Properties
  Accessible surface: 454.995  Positive charged surface: 174.635  Negative charged surface: 280.36  Volume: 228.375
  Hydrophobic surface: 219.766  Hydrophilic surface: 235.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01356570
ENAMINE-ZINC03297159