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PUBCHEM-ZINC05932975

 MMsINC code: MMs03450917
Type: Neutral
Formula: C23H44N2O5
SMILES:   O1C(C)C(O)C(N)C(O)C1OC1CCC(CCCC(CCCNC(=O)C1C)CC)C
InChI:   InChI=1/C23H44N2O5/c1-5-17-9-6-8-14(2)11-12-18(15(3)22(28)25-13-7-10-17)30-23-21(27)19(24)20(26)16(4)29-23/h14-21,23,26-27H,5-13,24H2,1-4H3,(H,25,28)/t14-,15-,16+,17+,18+,19-,20-,21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.614 g/mol  logS: -4.85282  SlogP: 2.3244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740895  Sterimol/B1: 2.41438  Sterimol/B2: 4.4127  Sterimol/B3: 4.67824
  Sterimol/B4: 6.95906  Sterimol/L: 17.82 
 
 Surface and Volume Properties
  Accessible surface: 684.415  Positive charged surface: 522.555  Negative charged surface: 161.86  Volume: 445.625
  Hydrophobic surface: 442.126  Hydrophilic surface: 242.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs03450918
PUBCHEM-ZINC05932975