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PUBCHEM-ZINC03676805

MMsINC code: MMs03038970

Type: Ionized
Formula: C10H12NO3-
SMILES:   O(CC)c1ccccc1C(N)C(=O)[O-]
InChI:   InChI=1/C10H13NO3/c1-2-14-8-6-4-3-5-7(8)9(11)10(12)13/h3-6,9H,2,11H2,1H3,(H,12,13)/p-1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.6527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.21 g/mol  logS: -1.68368  SlogP: -0.0695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136898  Sterimol/B1: 3.20352  Sterimol/B2: 3.72007  Sterimol/B3: 4.35802
  Sterimol/B4: 5.48834  Sterimol/L: 10.6212 
 
 Surface and Volume Properties
  Accessible surface: 385.113  Positive charged surface: 220.659  Negative charged surface: 164.453  Volume: 187.875
  Hydrophobic surface: 233.347  Hydrophilic surface: 151.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03038969
PUBCHEM-ZINC03676805