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PUBCHEM-ZINC06582126

 MMsINC code: MMs03808040
Type: Ionized
Formula: C9H14NO2+
SMILES:   OC(C([NH3+])CO)c1ccccc1
InChI:   InChI=1/C9H13NO2/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/p+1/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.216 g/mol  logS: -0.62033  SlogP: -0.5817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168783  Sterimol/B1: 2.64288  Sterimol/B2: 3.22385  Sterimol/B3: 3.59518
  Sterimol/B4: 3.64872  Sterimol/L: 12.1001 
 
 Surface and Volume Properties
  Accessible surface: 371.9  Positive charged surface: 264.903  Negative charged surface: 106.998  Volume: 172.75
  Hydrophobic surface: 236.932  Hydrophilic surface: 134.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03808039
PUBCHEM-ZINC06582126