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NCID-ZINC05662910

 MMsINC code: MMs02483883
Type: Neutral
Formula: C19H28ClN3O12
SMILES:   ClCCOCCN(N=O)C(=O)NC1C(OC(=O)C)C(OC(=O)C)C(OC1OC(=O)C)COC(=O
)C
InChI:   InChI=1/C19H28ClN3O12/c1-10(24)31-9-14-16(32-11(2)25)17(33-12(3)26)15(18(35-14)34-13(4)27)21-19(28)23(22-29)6-8-30-7-5-20/h14-18H,5-9H2,1-4H3,(H,21,28)/t14-,15-,16+,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.895 g/mol  logS: -2.77993  SlogP: 0.0179  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20448  Sterimol/B1: 2.29882  Sterimol/B2: 2.42019  Sterimol/B3: 8.44683
  Sterimol/B4: 9.59819  Sterimol/L: 18.5882 
 
 Surface and Volume Properties
  Accessible surface: 815.679  Positive charged surface: 486.787  Negative charged surface: 328.892  Volume: 441.5
  Hydrophobic surface: 582.068  Hydrophilic surface: 233.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.