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NCID-ZINC05352189

 MMsINC code: MMs02454240
Type: Neutral
Formula: C8H15ClN2O5
SMILES:   ClCCNC(=O)NC1OCC(O)C(O)C1O
InChI:   InChI=1/C8H15ClN2O5/c9-1-2-10-8(15)11-7-6(14)5(13)4(12)3-16-7/h4-7,12-14H,1-3H2,(H2,10,11,15)/t4-,5+,6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.67 g/mol  logS: 0.0658  SlogP: -2.0366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115261  Sterimol/B1: 2.52344  Sterimol/B2: 2.65682  Sterimol/B3: 4.50865
  Sterimol/B4: 5.77382  Sterimol/L: 13.9495 
 
 Surface and Volume Properties
  Accessible surface: 454.915  Positive charged surface: 294.712  Negative charged surface: 160.203  Volume: 211.25
  Hydrophobic surface: 177.854  Hydrophilic surface: 277.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.