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ACROSORGANICS-ZINC00281902

 MMsINC code: MMs00006627
Type: Neutral
Formula: C9H10O3
SMILES:   OC(=O)C(CO)c1ccccc1
InChI:   InChI=1/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -1.08777  SlogP: 0.8471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218096  Sterimol/B1: 3.08412  Sterimol/B2: 3.35481  Sterimol/B3: 3.49343
  Sterimol/B4: 3.808  Sterimol/L: 10.5729 
 
 Surface and Volume Properties
  Accessible surface: 355.966  Positive charged surface: 221.556  Negative charged surface: 134.41  Volume: 158.75
  Hydrophobic surface: 225.596  Hydrophilic surface: 130.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00006628
ACROSORGANICS-ZINC00281902