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PUBCHEM-ZINC06091858

 MMsINC code: MMs03537933
Type: Ionized
Formula: C8H13NO5P+
SMILES:   P(Oc1cc(ccc1O)CC[NH3+])(O)(O)=O
InChI:   InChI=1/C8H12NO5P/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H2,11,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-45.6801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.168 g/mol  logS: -0.21771  SlogP: -1.42213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811983  Sterimol/B1: 2.97089  Sterimol/B2: 3.01178  Sterimol/B3: 3.236
  Sterimol/B4: 6.3611  Sterimol/L: 12.3885 
 
 Surface and Volume Properties
  Accessible surface: 433.271  Positive charged surface: 286.738  Negative charged surface: 146.533  Volume: 197.125
  Hydrophobic surface: 167.485  Hydrophilic surface: 265.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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:


MMs03537932
PUBCHEM-ZINC06091858