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IBS-ZINC04936568

 MMsINC code: MMs01908169
Type: Ionized
Formula: C6H15NO2P-
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)/p-1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.165 g/mol  logS: 0.53842  SlogP: -0.6141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230213  Sterimol/B1: 2.36417  Sterimol/B2: 2.56597  Sterimol/B3: 3.95176
  Sterimol/B4: 6.38991  Sterimol/L: 9.66651 
 
 Surface and Volume Properties
  Accessible surface: 350.627  Positive charged surface: 234.157  Negative charged surface: 116.47  Volume: 162.75
  Hydrophobic surface: 222.716  Hydrophilic surface: 127.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01908168
IBS-ZINC04936568