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PUBCHEM-ZINC00000425

 MMsINC code: MMs02625146
Type: Neutral
Formula: C10H13NO4
SMILES:   O(C(=O)c1ccc(N)cc1)CC(O)CO
InChI:   InChI=1/C10H13NO4/c11-8-3-1-7(2-4-8)10(14)15-6-9(13)5-12/h1-4,9,12-13H,5-6,11H2/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=60.4153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.217 g/mol  logS: -1.08241  SlogP: -0.2212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240387  Sterimol/B1: 2.54314  Sterimol/B2: 2.58913  Sterimol/B3: 3.16088
  Sterimol/B4: 5.26337  Sterimol/L: 15.3087 
 
 Surface and Volume Properties
  Accessible surface: 435.275  Positive charged surface: 292.054  Negative charged surface: 143.221  Volume: 195.75
  Hydrophobic surface: 239.813  Hydrophilic surface: 195.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.