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PUBCHEM-ZINC03750817

 MMsINC code: MMs03070040
Type: Neutral
Formula: C10H12O3
SMILES:   O(C)c1cc(C)c(cc1)CC(O)=O
InChI:   InChI=1/C10H12O3/c1-7-5-9(13-2)4-3-8(7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.94005  SlogP: 1.63069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767725  Sterimol/B1: 2.44721  Sterimol/B2: 2.70179  Sterimol/B3: 3.49125
  Sterimol/B4: 5.84051  Sterimol/L: 12.581 
 
 Surface and Volume Properties
  Accessible surface: 381.824  Positive charged surface: 259.173  Negative charged surface: 122.65  Volume: 177.625
  Hydrophobic surface: 283.339  Hydrophilic surface: 98.485
 
 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


MMs03070041
PUBCHEM-ZINC03750817