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IBS-ZINC02135853

 MMsINC code: MMs01793894
Type: Ionized
Formula: C16H20NO2+
SMILES:   O1C(C2[NH+]3C(CCC2C1=O)c1c(CC3)cccc1)C
InChI:   InChI=1/C16H19NO2/c1-10-15-13(16(18)19-10)6-7-14-12-5-3-2-4-11(12)8-9-17(14)15/h2-5,10,13-15H,6-9H2,1H3/p+1/t10-,13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.341 g/mol  logS: -2.60889  SlogP: 0.98807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090947  Sterimol/B1: 2.95824  Sterimol/B2: 3.30226  Sterimol/B3: 4.1783
  Sterimol/B4: 5.98037  Sterimol/L: 13.5385 
 
 Surface and Volume Properties
  Accessible surface: 460.718  Positive charged surface: 306.676  Negative charged surface: 154.042  Volume: 259.375
  Hydrophobic surface: 373.124  Hydrophilic surface: 87.594
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01793893
IBS-ZINC02135853