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IBS-ZINC02369435

 MMsINC code: MMs01845563
Type: Neutral
Formula: C8H20NO3P
SMILES:   P(OCC)(OCC)(=O)NCC(C)C
InChI:   InChI=1/C8H20NO3P/c1-5-11-13(10,12-6-2)9-7-8(3)4/h8H,5-7H2,1-4H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.0955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.226 g/mol  logS: -0.69384  SlogP: 1.3429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143265  Sterimol/B1: 2.35391  Sterimol/B2: 4.40198  Sterimol/B3: 4.91086
  Sterimol/B4: 5.55348  Sterimol/L: 11.9998 
 
 Surface and Volume Properties
  Accessible surface: 436.519  Positive charged surface: 316.082  Negative charged surface: 120.437  Volume: 210.75
  Hydrophobic surface: 297.681  Hydrophilic surface: 138.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.