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NCID-ZINC05047942

 MMsINC code: MMs02432404
Type: Ionized
Formula: C23H44NO3+
SMILES:   O(C(=O)C(O)(C1C(C)C(CCC1C)C)C1CCCCC1)CC[NH+](CC)CC
InChI:   InChI=1/C23H43NO3/c1-6-24(7-2)15-16-27-22(25)23(26,20-11-9-8-10-12-20)21-18(4)14-13-17(3)19(21)5/h17-21,26H,6-16H2,1-5H3/p+1/t17-,18+,19-,21+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.609 g/mol  logS: -6.21849  SlogP: 3.084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183895  Sterimol/B1: 2.32073  Sterimol/B2: 5.92018  Sterimol/B3: 6.27534
  Sterimol/B4: 6.33482  Sterimol/L: 13.7229 
 
 Surface and Volume Properties
  Accessible surface: 636.505  Positive charged surface: 509.54  Negative charged surface: 126.965  Volume: 427.5
  Hydrophobic surface: 523.266  Hydrophilic surface: 113.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs02432403
NCID-ZINC05047942