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SIAL-ZINC04795923

 MMsINC code: MMs03925723
Type: Neutral
Formula: C9H12O4
SMILES:   OC(=O)C1(CCC=CC1)CC(O)=O
InChI:   InChI=1/C9H12O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-2H,3-6H2,(H,10,11)(H,12,13)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=17.2698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -0.0289  SlogP: 1.2722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.351919  Sterimol/B1: 2.54097  Sterimol/B2: 2.84098  Sterimol/B3: 3.99448
  Sterimol/B4: 5.3905  Sterimol/L: 9.38675 
 
 Surface and Volume Properties
  Accessible surface: 350.532  Positive charged surface: 222.73  Negative charged surface: 127.802  Volume: 167.375
  Hydrophobic surface: 167.912  Hydrophilic surface: 182.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03925724
SIAL-ZINC04795923