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ACROSORGANICS-ZINC00389762

 MMsINC code: MMs00007211
Type: Neutral
Formula: C10H12O3
SMILES:   O(C(C)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C10H12O3/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -2.05908  SlogP: 2.172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566832  Sterimol/B1: 2.29479  Sterimol/B2: 2.652  Sterimol/B3: 4.01931
  Sterimol/B4: 4.98467  Sterimol/L: 13.0535 
 
 Surface and Volume Properties
  Accessible surface: 384.15  Positive charged surface: 234.217  Negative charged surface: 149.933  Volume: 179
  Hydrophobic surface: 241.43  Hydrophilic surface: 142.72
 
 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


MMs00007212
ACROSORGANICS-ZINC00389762