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NCID-ZINC04727103

 MMsINC code: MMs02398834
Type: Neutral
Formula: C10H20ClNO5
SMILES:   ClCCN(CC)C1C(O)C(OC(O)C1O)CO
InChI:   InChI=1/C10H20ClNO5/c1-2-12(4-3-11)7-8(14)6(5-13)17-10(16)9(7)15/h6-10,13-16H,2-5H2,1H3/t6-,7-,8+,9+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.725 g/mol  logS: 0.05703  SlogP: -1.653  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.334867  Sterimol/B1: 2.45795  Sterimol/B2: 3.73066  Sterimol/B3: 4.07084
  Sterimol/B4: 7.97105  Sterimol/L: 12.0513 
 
 Surface and Volume Properties
  Accessible surface: 453.876  Positive charged surface: 295.648  Negative charged surface: 158.228  Volume: 237.5
  Hydrophobic surface: 181.3  Hydrophilic surface: 272.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02398835
NCID-ZINC04727103