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PUBCHEM-ZINC02539238

 MMsINC code: MMs02896382
Type: Neutral
Formula: C9H10O3
SMILES:   OCc1ccc(cc1)CC(O)=O
InChI:   InChI=1/C9H10O3/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4,10H,5-6H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -1.18677  SlogP: 1.07237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762867  Sterimol/B1: 2.42008  Sterimol/B2: 2.54906  Sterimol/B3: 3.60768
  Sterimol/B4: 4.8155  Sterimol/L: 12.5851 
 
 Surface and Volume Properties
  Accessible surface: 364.394  Positive charged surface: 235.735  Negative charged surface: 128.659  Volume: 159.625
  Hydrophobic surface: 205.449  Hydrophilic surface: 158.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02896383
PUBCHEM-ZINC02539238