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PUBCHEM-ZINC05416132

 MMsINC code: MMs03262004
Type: Neutral
Formula: C9H10O3
SMILES:   OC(C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C9H10O3/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -1.62566  SlogP: 1.20852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124496  Sterimol/B1: 3.13699  Sterimol/B2: 3.45672  Sterimol/B3: 3.5145
  Sterimol/B4: 3.60655  Sterimol/L: 10.9053 
 
 Surface and Volume Properties
  Accessible surface: 356.373  Positive charged surface: 197.989  Negative charged surface: 158.384  Volume: 157.75
  Hydrophobic surface: 224.846  Hydrophilic surface: 131.527
 
 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


MMs03262005
PUBCHEM-ZINC05416132