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NCID-ZINC05437998

 MMsINC code: MMs02462323
Type: Neutral
Formula: C16H25ClN2O9
SMILES:   ClCCNC(=O)NC1C(OC(=O)C)C(OC(OC)C1OC(=O)C)COC(=O)C
InChI:   InChI=1/C16H25ClN2O9/c1-8(20)25-7-11-13(26-9(2)21)12(19-16(23)18-6-5-17)14(27-10(3)22)15(24-4)28-11/h11-15H,5-7H2,1-4H3,(H2,18,19,23)/t11-,12-,13-,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.834 g/mol  logS: -1.93105  SlogP: -0.3092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.274738  Sterimol/B1: 2.44667  Sterimol/B2: 4.59636  Sterimol/B3: 6.70792
  Sterimol/B4: 6.73192  Sterimol/L: 16.8322 
 
 Surface and Volume Properties
  Accessible surface: 693.645  Positive charged surface: 445.587  Negative charged surface: 248.058  Volume: 367.625
  Hydrophobic surface: 468.652  Hydrophilic surface: 224.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.