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PUBCHEM-ZINC05018971

 MMsINC code: MMs03189946
Type: Neutral
Formula: C10H12O3
SMILES:   OC(C(O)=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C10H12O3/c1-6-3-7(2)5-8(4-6)9(11)10(12)13/h3-5,9,11H,1-2H3,(H,12,13)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -2.09958  SlogP: 1.51694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145756  Sterimol/B1: 2.23252  Sterimol/B2: 3.15814  Sterimol/B3: 3.63424
  Sterimol/B4: 7.30202  Sterimol/L: 10.1034 
 
 Surface and Volume Properties
  Accessible surface: 382.994  Positive charged surface: 224.584  Negative charged surface: 158.41  Volume: 176.5
  Hydrophobic surface: 251.207  Hydrophilic surface: 131.787
 
 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


MMs03189947
PUBCHEM-ZINC05018971