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PUBCHEM-ZINC02963817

 MMsINC code: MMs02968286
Type: Ionized
Formula: C9H19NO5P-
SMILES:   P(OC(C)C)(OC(C)C)(=O)NCCC(=O)[O-]
InChI:   InChI=1/C9H20NO5P/c1-7(2)14-16(13,15-8(3)4)10-6-5-9(11)12/h7-8H,5-6H2,1-4H3,(H,10,13)(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-42.2236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.227 g/mol  logS: -0.75572  SlogP: -0.3961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134673  Sterimol/B1: 2.0371  Sterimol/B2: 3.3385  Sterimol/B3: 3.47603
  Sterimol/B4: 9.98095  Sterimol/L: 12.0109 
 
 Surface and Volume Properties
  Accessible surface: 480.144  Positive charged surface: 296.288  Negative charged surface: 183.856  Volume: 233
  Hydrophobic surface: 260.15  Hydrophilic surface: 219.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02968285
PUBCHEM-ZINC02963817