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ACDBLOCKS-ZINC02168482

 MMsINC code: MMs00000444
Type: Neutral
Formula: C10H12O3
SMILES:   O(C)c1ccc(cc1C)CC(O)=O
InChI:   InChI=1/C10H12O3/c1-7-5-8(6-10(11)12)3-4-9(7)13-2/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)=39.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.6266  SlogP: 1.63069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781457  Sterimol/B1: 2.19048  Sterimol/B2: 2.92259  Sterimol/B3: 3.26403
  Sterimol/B4: 6.23199  Sterimol/L: 12.6405 
 
 Surface and Volume Properties
  Accessible surface: 388.425  Positive charged surface: 274.401  Negative charged surface: 114.024  Volume: 178.625
  Hydrophobic surface: 290.485  Hydrophilic surface: 97.94
 
 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


MMs00000445
ACDBLOCKS-ZINC02168482