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PUBCHEM-ZINC06581847

 MMsINC code: MMs03807833
Type: Neutral
Formula: C9H12NO2-
SMILES:   OC(C([NH-])CO)c1ccccc1
InChI:   InChI=1/C9H12NO2/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8-12H,6H2/q-1/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.2 g/mol  logS: -0.66911  SlogP: 0.4593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928599  Sterimol/B1: 2.79197  Sterimol/B2: 3.59455  Sterimol/B3: 3.81438
  Sterimol/B4: 3.86202  Sterimol/L: 12.0564 
 
 Surface and Volume Properties
  Accessible surface: 363.981  Positive charged surface: 218.935  Negative charged surface: 145.046  Volume: 168.375
  Hydrophobic surface: 243.68  Hydrophilic surface: 120.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03807834
PUBCHEM-ZINC06581847