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IBS-ZINC02140450

 MMsINC code: MMs01794828
Type: Ionized
Formula: C23H38NO6+
SMILES:   O1C2C(CC3(O)C(C2)(CCCC3(OC)C)C)C(C[NH+]2CCC3(OCCO3)CC2)C1=O
InChI:   InChI=1/C23H37NO6/c1-20-5-4-6-21(2,27-3)23(20,26)13-16-17(19(25)30-18(16)14-20)15-24-9-7-22(8-10-24)28-11-12-29-22/h16-18,26H,4-15H2,1-3H3/p+1/t16-,17-,18+,20-,21-,23+/m0/s1

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Potential Energy
Epot(MMFF94)=88.3212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.558 g/mol  logS: -2.74826  SlogP: 0.6862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105961  Sterimol/B1: 2.14982  Sterimol/B2: 5.32596  Sterimol/B3: 6.14078
  Sterimol/B4: 6.48112  Sterimol/L: 16.1253 
 
 Surface and Volume Properties
  Accessible surface: 637.714  Positive charged surface: 515.998  Negative charged surface: 121.716  Volume: 415.625
  Hydrophobic surface: 504.322  Hydrophilic surface: 133.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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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Parent related molecule:


MMs01794827
IBS-ZINC02140450