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NCID-ZINC01664499

 MMsINC code: MMs02300720
Type: Neutral
Formula: C8H12NO2P
SMILES:   P(O)(=O)(CCN)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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.163 g/mol  logS: -0.52686  SlogP: -0.5292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963257  Sterimol/B1: 2.56479  Sterimol/B2: 3.516  Sterimol/B3: 4.02539
  Sterimol/B4: 4.35481  Sterimol/L: 12.5929 
 
 Surface and Volume Properties
  Accessible surface: 383.528  Positive charged surface: 227.473  Negative charged surface: 156.055  Volume: 174.875
  Hydrophobic surface: 249.911  Hydrophilic surface: 133.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02300721
NCID-ZINC01664499