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PUBCHEM-ZINC05594028

 MMsINC code: MMs03317560
Type: Ionized
Formula: C10H15N2O2+
SMILES:   OC1C(Nc2c(cccc2)C1O)C[NH3+]
InChI:   InChI=1/C10H14N2O2/c11-5-8-10(14)9(13)6-3-1-2-4-7(6)12-8/h1-4,8-10,12-14H,5,11H2/p+1/t8-,9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.242 g/mol  logS: -0.56563  SlogP: -0.7876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262752  Sterimol/B1: 2.79234  Sterimol/B2: 3.82772  Sterimol/B3: 4.42278
  Sterimol/B4: 4.49302  Sterimol/L: 10.5016 
 
 Surface and Volume Properties
  Accessible surface: 387.099  Positive charged surface: 282.49  Negative charged surface: 104.609  Volume: 191.125
  Hydrophobic surface: 224.645  Hydrophilic surface: 162.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs03317559
PUBCHEM-ZINC05594028