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ACROSORGANICS-ZINC00073725

 MMsINC code: MMs00003719
Type: Ionized
Formula: C11H13O3-
SMILES:   O(C)c1ccc(cc1)CCCC(=O)[O-]
InChI:   InChI=1/C11H14O3/c1-14-10-7-5-9(6-8-10)3-2-4-11(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)=32.5066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.222 g/mol  logS: -2.12372  SlogP: 0.76777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713861  Sterimol/B1: 2.46347  Sterimol/B2: 3.38841  Sterimol/B3: 3.76812
  Sterimol/B4: 4.60418  Sterimol/L: 14.9946 
 
 Surface and Volume Properties
  Accessible surface: 417.085  Positive charged surface: 265.986  Negative charged surface: 151.099  Volume: 194.625
  Hydrophobic surface: 311.666  Hydrophilic surface: 105.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00003718
ACROSORGANICS-ZINC00073725