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IFLAB-ZINC04263178

 MMsINC code: MMs02031662
Type: Ionized
Formula: C18H28NO3+
SMILES:   O1C(C[NH+](CC1C)CC(O)COc1cc2CCCc2cc1)C
InChI:   InChI=1/C18H27NO3/c1-13-9-19(10-14(2)22-13)11-17(20)12-21-18-7-6-15-4-3-5-16(15)8-18/h6-8,13-14,17,20H,3-5,9-12H2,1-2H3/p+1/t13-,14+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.426 g/mol  logS: -3.41314  SlogP: 0.60704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372865  Sterimol/B1: 2.33978  Sterimol/B2: 2.37656  Sterimol/B3: 4.41551
  Sterimol/B4: 6.7594  Sterimol/L: 18.7417 
 
 Surface and Volume Properties
  Accessible surface: 612.967  Positive charged surface: 468.193  Negative charged surface: 144.774  Volume: 319.375
  Hydrophobic surface: 515.717  Hydrophilic surface: 97.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02031661
IFLAB-ZINC04263178