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PUBCHEM-ZINC04202921

 MMsINC code: MMs03099185
Type: Neutral
Formula: C9H10O3
SMILES:   Oc1cc(C)c(C(O)=O)c(c1)C
InChI:   InChI=1/C9H10O3/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4,10H,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -1.94017  SlogP: 1.70724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874158  Sterimol/B1: 2.24428  Sterimol/B2: 2.81082  Sterimol/B3: 2.93256
  Sterimol/B4: 7.2746  Sterimol/L: 10.3389 
 
 Surface and Volume Properties
  Accessible surface: 351.713  Positive charged surface: 203.893  Negative charged surface: 147.821  Volume: 158.375
  Hydrophobic surface: 221.634  Hydrophilic surface: 130.079
 
 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


MMs03099186
PUBCHEM-ZINC04202921