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PUBCHEM-ZINC05434319

 MMsINC code: MMs03268786
Type: Neutral
Formula: C27H44NO3+
SMILES:   O(C(=O)C)C1CC2CCC3C4CCC(=O)C4(CCC3C2(CC1[N+]1(CCCCC1)C)C)C
InChI:   InChI=1/C27H44NO3/c1-18(29)31-24-16-19-8-9-20-21-10-11-25(30)26(21,2)13-12-22(20)27(19,3)17-23(24)28(4)14-6-5-7-15-28/h19-24H,5-17H2,1-4H3/q+1/t19-,20+,21-,22-,23-,24-,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=579.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.653 g/mol  logS: -5.17112  SlogP: 5.1389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139942  Sterimol/B1: 2.33672  Sterimol/B2: 2.9771  Sterimol/B3: 5.05282
  Sterimol/B4: 10.828  Sterimol/L: 15.3092 
 
 Surface and Volume Properties
  Accessible surface: 652.837  Positive charged surface: 477.03  Negative charged surface: 175.808  Volume: 435
  Hydrophobic surface: 541.976  Hydrophilic surface: 110.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.