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ACROSORGANICS-ZINC00165598

 MMsINC code: MMs00006362
Type: Neutral
Formula: C10H12O3
SMILES:   O(C)c1c(cc(cc1C)C(O)=O)C
InChI:   InChI=1/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.7256  SlogP: 2.01024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630309  Sterimol/B1: 2.31293  Sterimol/B2: 2.5686  Sterimol/B3: 3.04961
  Sterimol/B4: 7.18148  Sterimol/L: 11.9024 
 
 Surface and Volume Properties
  Accessible surface: 380.202  Positive charged surface: 250.795  Negative charged surface: 129.407  Volume: 179
  Hydrophobic surface: 276.684  Hydrophilic surface: 103.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00006363
ACROSORGANICS-ZINC00165598