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NCID-ZINC01664499

 MMsINC code: MMs02300721
Type: Ionized
Formula: C8H13NO2P+
SMILES:   P(O)(=O)(CC[NH3+])c1ccccc1
InChI:   InChI=1/C8H12NO2P/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,6-7,9H2,(H,10,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.88071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.171 g/mol  logS: -0.50247  SlogP: -1.246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125114  Sterimol/B1: 2.54244  Sterimol/B2: 3.50136  Sterimol/B3: 4.30643
  Sterimol/B4: 4.75203  Sterimol/L: 12.6042 
 
 Surface and Volume Properties
  Accessible surface: 392.385  Positive charged surface: 260.516  Negative charged surface: 131.869  Volume: 178.125
  Hydrophobic surface: 244.243  Hydrophilic surface: 148.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs02300720
NCID-ZINC01664499