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CHEMBLOCK-ZINC00092968

 MMsINC code: MMs00496625
Type: Ionized
Formula: C14H20NO2+
SMILES:   Oc1cc(ccc1O)CC1[NH+]2CCC(C1)CC2
InChI:   InChI=1/C14H19NO2/c16-13-2-1-11(9-14(13)17)8-12-7-10-3-5-15(12)6-4-10/h1-2,9-10,12,16-17H,3-8H2/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.319 g/mol  logS: -1.54883  SlogP: 0.70747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166475  Sterimol/B1: 2.67479  Sterimol/B2: 3.3141  Sterimol/B3: 4.61199
  Sterimol/B4: 5.36849  Sterimol/L: 12.8078 
 
 Surface and Volume Properties
  Accessible surface: 448.102  Positive charged surface: 339.753  Negative charged surface: 108.348  Volume: 239.875
  Hydrophobic surface: 340.292  Hydrophilic surface: 107.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00496624
CHEMBLOCK-ZINC00092968