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NCID-ZINC05812050

 MMsINC code: MMs02501274
Type: Neutral
Formula: C23H42N2O10
SMILES:   O1CCOCCOCCOCCOCCOC(C(O)=O)C1C(=O)NC1CC(N(O)C(C1)(C)C)(C)C
InChI:   InChI=1/C23H42N2O10/c1-22(2)15-17(16-23(3,4)25(22)29)24-20(26)18-19(21(27)28)35-14-12-33-10-8-31-6-5-30-7-9-32-11-13-34-18/h17-19,29H,5-16H2,1-4H3,(H,24,26)(H,27,28)/t18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=185.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.593 g/mol  logS: -2.19518  SlogP: 0.4484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459053  Sterimol/B1: 1.969  Sterimol/B2: 5.08314  Sterimol/B3: 5.78002
  Sterimol/B4: 7.12129  Sterimol/L: 19.6587 
 
 Surface and Volume Properties
  Accessible surface: 790.501  Positive charged surface: 638.17  Negative charged surface: 152.331  Volume: 480.875
  Hydrophobic surface: 600.775  Hydrophilic surface: 189.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02501275
NCID-ZINC05812050