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IBS-ZINC05030870

 MMsINC code: MMs01916011
Type: Neutral
Formula: C22H32NO3P
SMILES:   P(OCCCC)(=O)(C(O)c1ccc(cc1)C(C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H32NO3P/c1-6-7-16-26-27(25,21-14-12-20(13-15-21)23(4)5)22(24)19-10-8-18(9-11-19)17(2)3/h8-15,17,22,24H,6-7,16H2,1-5H3/t22-,27-/m0/s1

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Potential Energy
Epot(MMFF94)=109.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -5.10274  SlogP: 4.3125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060768  Sterimol/B1: 2.39186  Sterimol/B2: 3.6386  Sterimol/B3: 3.81075
  Sterimol/B4: 10.7049  Sterimol/L: 18.9308 
 
 Surface and Volume Properties
  Accessible surface: 718.914  Positive charged surface: 519.726  Negative charged surface: 199.188  Volume: 401.125
  Hydrophobic surface: 606.585  Hydrophilic surface: 112.329
 
 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.