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NCID-ZINC05438020

 MMsINC code: MMs02462337
Type: Neutral
Formula: C12H23ClN2O6
SMILES:   ClCCNC(=O)NC(C(OC)C(OC)C(O)COC)C=O
InChI:   InChI=1/C12H23ClN2O6/c1-19-7-9(17)11(21-3)10(20-2)8(6-16)15-12(18)14-5-4-13/h6,8-11,17H,4-5,7H2,1-3H3,(H2,14,15,18)/t8-,9-,10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.777 g/mol  logS: -0.62754  SlogP: -0.8708  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104784  Sterimol/B1: 2.15933  Sterimol/B2: 3.23171  Sterimol/B3: 4.77825
  Sterimol/B4: 8.57363  Sterimol/L: 16.6598 
 
 Surface and Volume Properties
  Accessible surface: 577.624  Positive charged surface: 421.304  Negative charged surface: 156.32  Volume: 300
  Hydrophobic surface: 356.042  Hydrophilic surface: 221.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.