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NCID-ZINC05438003

 MMsINC code: MMs02462326
Type: Neutral
Formula: C16H24ClN3O10
SMILES:   ClCCN(N=O)C(=O)NC1C(OC(=O)C)C(OC(OC)C1OC(=O)C)COC(=O)C
InChI:   InChI=1/C16H24ClN3O10/c1-8(21)27-7-11-13(28-9(2)22)12(18-16(24)20(19-25)6-5-17)14(29-10(3)23)15(26-4)30-11/h11-15H,5-7H2,1-4H3,(H,18,24)/t11-,12+,13+,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.832 g/mol  logS: -2.3644  SlogP: 0.0846  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.210601  Sterimol/B1: 2.8788  Sterimol/B2: 5.04111  Sterimol/B3: 6.58323
  Sterimol/B4: 6.67149  Sterimol/L: 18.7967 
 
 Surface and Volume Properties
  Accessible surface: 707.662  Positive charged surface: 416.168  Negative charged surface: 291.494  Volume: 377.375
  Hydrophobic surface: 513.372  Hydrophilic surface: 194.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.