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IBS-ZINC02264727

 MMsINC code: MMs01818584
Type: Neutral
Formula: C22H30NO3P
SMILES:   P(OC1CCCCC1)(=O)(C(O)c1ccc(cc1)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H30NO3P/c1-17-9-11-18(12-10-17)22(24)27(25,26-20-7-5-4-6-8-20)21-15-13-19(14-16-21)23(2)3/h9-16,20,22,24H,4-8H2,1-3H3/t22-,27-/m0/s1

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Potential Energy
Epot(MMFF94)=109.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.46 g/mol  logS: -4.49924  SlogP: 4.03012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880158  Sterimol/B1: 3.48447  Sterimol/B2: 3.54306  Sterimol/B3: 3.85475
  Sterimol/B4: 8.94693  Sterimol/L: 17.6397 
 
 Surface and Volume Properties
  Accessible surface: 673.984  Positive charged surface: 481.194  Negative charged surface: 192.79  Volume: 389.875
  Hydrophobic surface: 624.895  Hydrophilic surface: 49.089
 
 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.