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PUBCHEM-ZINC05113336

 MMsINC code: MMs03201624
Type: Ionized
Formula: C10H20Cl2NO5+
SMILES:   ClCC[NH+](CC1OC(O)C(O)C(O)C1O)CCCl
InChI:   InChI=1/C10H19Cl2NO5/c11-1-3-13(4-2-12)5-6-7(14)8(15)9(16)10(17)18-6/h6-10,14-17H,1-5H2/p+1/t6-,7+,8+,9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.178 g/mol  logS: -0.35665  SlogP: -2.8512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176816  Sterimol/B1: 3.51648  Sterimol/B2: 3.63297  Sterimol/B3: 4.72756
  Sterimol/B4: 5.56937  Sterimol/L: 12.8336 
 
 Surface and Volume Properties
  Accessible surface: 503.937  Positive charged surface: 294.92  Negative charged surface: 209.017  Volume: 256.375
  Hydrophobic surface: 189.233  Hydrophilic surface: 314.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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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Parent related molecule:


MMs03201623
PUBCHEM-ZINC05113336