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PUBCHEM-ZINC06581847

 MMsINC code: MMs03807834
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)=34.9004 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: 0.137125  Sterimol/B1: 2.38164  Sterimol/B2: 3.62283  Sterimol/B3: 3.6797
  Sterimol/B4: 4.20025  Sterimol/L: 12.0901 
 
 Surface and Volume Properties
  Accessible surface: 372.264  Positive charged surface: 268.627  Negative charged surface: 103.637  Volume: 172.5
  Hydrophobic surface: 246.052  Hydrophilic surface: 126.212
 
 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:


MMs03807833
PUBCHEM-ZINC06581847