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PUBCHEM-ZINC01319231

 MMsINC code: MMs02796475
Type: Neutral
Formula: C27H36NO3+
SMILES:   o1ccc(CCC2C3(C(CCC2=C)C(CCC3)(C(OC)=O)C)C)c1C[n+]1ccccc1
InChI:   InChI=1/C27H36NO3/c1-20-9-12-24-26(2,14-8-15-27(24,3)25(29)30-4)22(20)11-10-21-13-18-31-23(21)19-28-16-6-5-7-17-28/h5-7,13,16-18,22,24H,1,8-12,14-15,19H2,2-4H3/q+1/t22-,24+,26+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.589 g/mol  logS: -6.54351  SlogP: 5.76627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131086  Sterimol/B1: 3.09272  Sterimol/B2: 3.6398  Sterimol/B3: 5.74577
  Sterimol/B4: 6.64493  Sterimol/L: 18.6707 
 
 Surface and Volume Properties
  Accessible surface: 692.857  Positive charged surface: 476.55  Negative charged surface: 216.307  Volume: 437.75
  Hydrophobic surface: 583.144  Hydrophilic surface: 109.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.