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PUBCHEM-ZINC02547645

 MMsINC code: MMs02899002
Type: Neutral
Formula: C10H12O3
SMILES:   OC(Cc1ccccc1)(C(O)=O)C
InChI:   InChI=1/C10H12O3/c1-10(13,9(11)12)7-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3,(H,11,12)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.54042  SlogP: 1.06467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120504  Sterimol/B1: 2.34612  Sterimol/B2: 2.35604  Sterimol/B3: 4.13754
  Sterimol/B4: 4.97649  Sterimol/L: 12.1361 
 
 Surface and Volume Properties
  Accessible surface: 368.719  Positive charged surface: 212.126  Negative charged surface: 156.593  Volume: 175.75
  Hydrophobic surface: 234.599  Hydrophilic surface: 134.12
 
 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


MMs02899003
PUBCHEM-ZINC02547645