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IBS-ZINC02300550

 MMsINC code: MMs01827385
Type: Neutral
Formula: C16H26NO3P
SMILES:   P(OCC)(OCC)(=O)C1(Nc2ccccc2)CCCCC1
InChI:   InChI=1/C16H26NO3P/c1-3-19-21(18,20-4-2)16(13-9-6-10-14-16)17-15-11-7-5-8-12-15/h5,7-8,11-12,17H,3-4,6,9-10,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.362 g/mol  logS: -3.3837  SlogP: 3.9548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246065  Sterimol/B1: 3.02983  Sterimol/B2: 3.11961  Sterimol/B3: 4.98654
  Sterimol/B4: 8.67109  Sterimol/L: 12.3416 
 
 Surface and Volume Properties
  Accessible surface: 535.652  Positive charged surface: 380.473  Negative charged surface: 155.179  Volume: 310.375
  Hydrophobic surface: 459.674  Hydrophilic surface: 75.978
 
 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.