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PUBCHEM-ZINC06067235

 MMsINC code: MMs03520173
Type: Ionized
Formula: C12H18NO4+
SMILES:   O1C(C(O)(C)c2ccccc2)C([NH3+])C(O)C1O
InChI:   InChI=1/C12H17NO4/c1-12(16,7-5-3-2-4-6-7)10-8(13)9(14)11(15)17-10/h2-6,8-11,14-16H,13H2,1H3/p+1/t8-,9+,10-,11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.279 g/mol  logS: -0.91721  SlogP: -1.1058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147307  Sterimol/B1: 2.21555  Sterimol/B2: 2.43647  Sterimol/B3: 5.06542
  Sterimol/B4: 6.07933  Sterimol/L: 12.9393 
 
 Surface and Volume Properties
  Accessible surface: 440.258  Positive charged surface: 308.698  Negative charged surface: 131.56  Volume: 227.25
  Hydrophobic surface: 255.498  Hydrophilic surface: 184.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03520172
PUBCHEM-ZINC06067235