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PUBCHEM-ZINC06380668

 MMsINC code: MMs03694610
Type: Neutral
Formula: C16H27N2O8P
SMILES:   P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1O)(OCCC)(OCCC)=O
InChI:   InChI=1/C16H27N2O8P/c1-4-6-23-27(22,24-7-5-2)25-10-13-12(19)8-14(26-13)18-9-11(3)15(20)17-16(18)21/h9,12-14,19H,4-8,10H2,1-3H3,(H,17,20,21)/t12-,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.48073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.372 g/mol  logS: -1.82881  SlogP: 0.8256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658088  Sterimol/B1: 2.26224  Sterimol/B2: 3.63937  Sterimol/B3: 4.28552
  Sterimol/B4: 10.2233  Sterimol/L: 17.5714 
 
 Surface and Volume Properties
  Accessible surface: 708.54  Positive charged surface: 476.208  Negative charged surface: 232.333  Volume: 362.25
  Hydrophobic surface: 451.358  Hydrophilic surface: 257.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.