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PUBCHEM-ZINC02047678

 MMsINC code: MMs02865510
Type: Ionized
Formula: C9H19NO7P2-2
SMILES:   P(OP(OCC[NH+](CCC=C(C)C)C)(=O)[O-])(=O)([O-])[O-]
InChI:   InChI=1/C9H21NO7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-42.2459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.199 g/mol  logS: -0.40362  SlogP: -3.9527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10831  Sterimol/B1: 3.17309  Sterimol/B2: 3.94753  Sterimol/B3: 3.97834
  Sterimol/B4: 6.58714  Sterimol/L: 14.1122 
 
 Surface and Volume Properties
  Accessible surface: 528  Positive charged surface: 300.612  Negative charged surface: 227.388  Volume: 260.625
  Hydrophobic surface: 303.956  Hydrophilic surface: 224.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 5  Basic groups: 1
  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:


MMs02865509
PUBCHEM-ZINC02047678