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PUBCHEM-ZINC03101806

 MMsINC code: MMs02993889
Type: Neutral
Formula: C7H15NO8P2
SMILES:   P(O)(O)(=O)C(P(O)(O)=O)CN1CCCC1C(O)=O
InChI:   InChI=1/C7H15NO8P2/c9-7(10)5-2-1-3-8(5)4-6(17(11,12)13)18(14,15)16/h5-6H,1-4H2,(H,9,10)(H2,11,12,13)(H2,14,15,16)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=339.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.144 g/mol  logS: 1.42166  SlogP: -2.9235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268175  Sterimol/B1: 2.64784  Sterimol/B2: 3.3999  Sterimol/B3: 4.05255
  Sterimol/B4: 5.97409  Sterimol/L: 10.9701 
 
 Surface and Volume Properties
  Accessible surface: 404.672  Positive charged surface: 250.335  Negative charged surface: 154.337  Volume: 212.625
  Hydrophobic surface: 179.384  Hydrophilic surface: 225.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.