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IBS-ZINC04936568

 MMsINC code: MMs01908168
Type: Neutral
Formula: C6H16NO2P
SMILES:   P(O)(=O)(C(NC)C(C)C)C
InChI:   InChI=1/C6H16NO2P/c1-5(2)6(7-3)10(4,8)9/h5-7H,1-4H3,(H,8,9)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.173 g/mol  logS: 0.60994  SlogP: 0.0179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173979  Sterimol/B1: 2.5477  Sterimol/B2: 2.94989  Sterimol/B3: 4.06834
  Sterimol/B4: 6.36329  Sterimol/L: 10.002 
 
 Surface and Volume Properties
  Accessible surface: 355.419  Positive charged surface: 257.924  Negative charged surface: 97.4953  Volume: 166
  Hydrophobic surface: 218.407  Hydrophilic surface: 137.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01908169
IBS-ZINC04936568