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PUBCHEM-ZINC05764575

MMsINC code: MMs03378105

Type: Ionized
Formula: C21H30NO2+
SMILES:   OC1CCC2C3C(c4c(cc(O)cc4)CC3)C(CC12C)C[NH+]1CC1
InChI:   InChI=1/C21H29NO2/c1-21-11-14(12-22-8-9-22)20-16-5-3-15(23)10-13(16)2-4-17(20)18(21)6-7-19(21)24/h3,5,10,14,17-20,23-24H,2,4,6-9,11-12H2,1H3/p+1/t14-,17+,18+,19+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.6809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.476 g/mol  logS: -3.48839  SlogP: 1.73377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143164  Sterimol/B1: 2.20899  Sterimol/B2: 4.81561  Sterimol/B3: 5.57969
  Sterimol/B4: 5.95236  Sterimol/L: 14.5359 
 
 Surface and Volume Properties
  Accessible surface: 552.682  Positive charged surface: 428.014  Negative charged surface: 124.668  Volume: 342.375
  Hydrophobic surface: 446.286  Hydrophilic surface: 106.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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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MMs03378104
PUBCHEM-ZINC05764575