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PUBCHEM-ZINC06043101

 MMsINC code: MMs03509665
Type: Neutral
Formula: C17H25Cl2NO2
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)NCC(CCCC)CC)C
InChI:   InChI=1/C17H25Cl2NO2/c1-4-6-7-13(5-2)11-20-17(21)12(3)22-16-9-8-14(18)10-15(16)19/h8-10,12-13H,4-7,11H2,1-3H3,(H,20,21)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.298 g/mol  logS: -6.19525  SlogP: 5.0933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491705  Sterimol/B1: 2.69031  Sterimol/B2: 3.34607  Sterimol/B3: 4.05049
  Sterimol/B4: 8.22742  Sterimol/L: 19.528 
 
 Surface and Volume Properties
  Accessible surface: 642.738  Positive charged surface: 361.544  Negative charged surface: 281.194  Volume: 335.375
  Hydrophobic surface: 540.739  Hydrophilic surface: 101.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.