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PUBCHEM-ZINC05138374

 MMsINC code: MMs03210366
Type: Neutral
Formula: C16H24Cl2N2O2
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(N)C(OC(C)C)=O
InChI:   InChI=1/C16H24Cl2N2O2/c1-12(2)22-16(21)15(19)11-13-3-5-14(6-4-13)20(9-7-17)10-8-18/h3-6,12,15H,7-11,19H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.286 g/mol  logS: -3.63183  SlogP: 2.79197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0501102  Sterimol/B1: 2.13339  Sterimol/B2: 4.89506  Sterimol/B3: 5.51923
  Sterimol/B4: 5.69003  Sterimol/L: 17.3422 
 
 Surface and Volume Properties
  Accessible surface: 627.008  Positive charged surface: 356.899  Negative charged surface: 270.109  Volume: 332.125
  Hydrophobic surface: 354.593  Hydrophilic surface: 272.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03210367
PUBCHEM-ZINC05138374