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CHEMBRIDGE-ZINC04011957

 MMsINC code: MMs00759140
Type: Ionized
Formula: C14H24N2O6P-
SMILES:   P(=O)([O-])(CN1CCCC1C(OC)=O)CN1CCCC1C(OC)=O
InChI:   InChI=1/C14H25N2O6P/c1-21-13(17)11-5-3-7-15(11)9-23(19,20)10-16-8-4-6-12(16)14(18)22-2/h11-12H,3-10H2,1-2H3,(H,19,20)/p-1/t11-,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.328 g/mol  logS: -0.21104  SlogP: -1.2556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539574  Sterimol/B1: 2.23348  Sterimol/B2: 3.13777  Sterimol/B3: 3.57555
  Sterimol/B4: 8.42191  Sterimol/L: 14.6836 
 
 Surface and Volume Properties
  Accessible surface: 598.744  Positive charged surface: 454.033  Negative charged surface: 144.711  Volume: 315.375
  Hydrophobic surface: 479.755  Hydrophilic surface: 118.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00759139
CHEMBRIDGE-ZINC04011957