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ACROSORGANICS-ZINC02022964

 MMsINC code: MMs00012424
Type: Ionized
Formula: C11H13O2-
SMILES:   O=C([O-])c1ccc(cc1)CCCC
InChI:   InChI=1/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.223 g/mol  logS: -3.63431  SlogP: 1.39267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747315  Sterimol/B1: 2.11203  Sterimol/B2: 3.63304  Sterimol/B3: 3.65021
  Sterimol/B4: 4.09175  Sterimol/L: 13.8394 
 
 Surface and Volume Properties
  Accessible surface: 400.922  Positive charged surface: 232.103  Negative charged surface: 168.819  Volume: 185.25
  Hydrophobic surface: 290.839  Hydrophilic surface: 110.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00012423
ACROSORGANICS-ZINC02022964