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IFLAB-ZINC02454840

 MMsINC code: MMs01988856
Type: Ionized
Formula: C12H20NO2+
SMILES:   O(C(CC)c1ccccc1)CC(O)C[NH3+]
InChI:   InChI=1/C12H19NO2/c1-2-12(15-9-11(14)8-13)10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9,13H2,1H3/p+1/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -1.49449  SlogP: 0.8526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144242  Sterimol/B1: 2.35823  Sterimol/B2: 3.67892  Sterimol/B3: 3.80168
  Sterimol/B4: 8.34136  Sterimol/L: 12.4152 
 
 Surface and Volume Properties
  Accessible surface: 465.873  Positive charged surface: 350.173  Negative charged surface: 115.7  Volume: 226.75
  Hydrophobic surface: 338.184  Hydrophilic surface: 127.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01988855
IFLAB-ZINC02454840