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ACROSORGANICS-ZINC00281901

 MMsINC code: MMs00006626
Type: Ionized
Formula: C9H9O3-
SMILES:   OCC(C(=O)[O-])c1ccccc1
InChI:   InChI=1/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.168 g/mol  logS: -1.34822  SlogP: -0.4876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157987  Sterimol/B1: 3.09605  Sterimol/B2: 3.55775  Sterimol/B3: 3.92896
  Sterimol/B4: 4.26963  Sterimol/L: 10.6741 
 
 Surface and Volume Properties
  Accessible surface: 341.067  Positive charged surface: 180.84  Negative charged surface: 160.228  Volume: 156.5
  Hydrophobic surface: 231.751  Hydrophilic surface: 109.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00006625
ACROSORGANICS-ZINC00281901