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NCID-ZINC01767482

MMsINC code: MMs02370194

Type: Neutral
Formula: C9H17ClN2O6
SMILES:   ClCCNC(=O)NC1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C9H17ClN2O6/c10-1-2-11-9(17)12-8-7(16)6(15)5(14)4(3-13)18-8/h4-8,13-16H,1-3H2,(H2,11,12,17)/t4-,5+,6+,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.1572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.696 g/mol  logS: 0.26834  SlogP: -2.6757  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110005  Sterimol/B1: 3.25774  Sterimol/B2: 3.49182  Sterimol/B3: 4.86599
  Sterimol/B4: 5.47319  Sterimol/L: 14.7219 
 
 Surface and Volume Properties
  Accessible surface: 491.961  Positive charged surface: 329.393  Negative charged surface: 162.569  Volume: 235.5
  Hydrophobic surface: 185.597  Hydrophilic surface: 306.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.