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PUBCHEM-ZINC00400141

 MMsINC code: MMs02675423
Type: Neutral
Formula: C9H12O3
SMILES:   o1c(ccc1C(O)=O)C(C)(C)C
InChI:   InChI=1/C9H12O3/c1-9(2,3)7-5-4-6(12-7)8(10)11/h4-5H,1-3H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -2.02455  SlogP: 2.2753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132977  Sterimol/B1: 2.37524  Sterimol/B2: 3.38186  Sterimol/B3: 4.12308
  Sterimol/B4: 4.87399  Sterimol/L: 11.4439 
 
 Surface and Volume Properties
  Accessible surface: 368.539  Positive charged surface: 226.11  Negative charged surface: 142.43  Volume: 165.5
  Hydrophobic surface: 207.107  Hydrophilic surface: 161.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02675424
PUBCHEM-ZINC00400141