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IBS-ZINC02161032

 MMsINC code: MMs01797661
Type: Ionized
Formula: C6H13NO4P-
SMILES:   P(=O)([O-])(CC(C(=O)[O-])C)CC[NH3+]
InChI:   InChI=1/C6H14NO4P/c1-5(6(8)9)4-12(10,11)3-2-7/h5H,2-4,7H2,1H3,(H,8,9)(H,10,11)/p-1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.8642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.147 g/mol  logS: 0.90989  SlogP: -3.8175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747668  Sterimol/B1: 2.53419  Sterimol/B2: 2.57047  Sterimol/B3: 4.05048
  Sterimol/B4: 5.11166  Sterimol/L: 12.7281 
 
 Surface and Volume Properties
  Accessible surface: 382.41  Positive charged surface: 238.381  Negative charged surface: 144.028  Volume: 167.75
  Hydrophobic surface: 142.168  Hydrophilic surface: 240.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01797660
IBS-ZINC02161032