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IBS-ZINC02207467

 MMsINC code: MMs01802967
Type: Neutral
Formula: C21H27FNO3P
SMILES:   P(OC1CCCCC1)(=O)(C(O)c1ccccc1F)c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H27FNO3P/c1-23(2)16-12-14-18(15-13-16)27(25,26-17-8-4-3-5-9-17)21(24)19-10-6-7-11-20(19)22/h6-7,10-15,17,21,24H,3-5,8-9H2,1-2H3/t21-,27+/m0/s1

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Potential Energy
Epot(MMFF94)=107.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.423 g/mol  logS: -4.3203  SlogP: 3.8608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921209  Sterimol/B1: 3.0051  Sterimol/B2: 3.70353  Sterimol/B3: 4.87226
  Sterimol/B4: 6.77118  Sterimol/L: 16.5133 
 
 Surface and Volume Properties
  Accessible surface: 616.257  Positive charged surface: 426.93  Negative charged surface: 189.327  Volume: 374.75
  Hydrophobic surface: 574.642  Hydrophilic surface: 41.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.