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PUBCHEM-ZINC06520510

 MMsINC code: MMs03778959
Type: Neutral
Formula: C9H10O4
SMILES:   Oc1c(C)c(ccc1O)CC(O)=O
InChI:   InChI=1/C9H10O4/c1-5-6(4-8(11)12)2-3-7(10)9(5)13/h2-3,10,13H,4H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.175 g/mol  logS: -0.85232  SlogP: 1.03329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117269  Sterimol/B1: 2.15985  Sterimol/B2: 2.64691  Sterimol/B3: 3.53197
  Sterimol/B4: 6.21141  Sterimol/L: 11.193 
 
 Surface and Volume Properties
  Accessible surface: 359.006  Positive charged surface: 227.444  Negative charged surface: 131.562  Volume: 166
  Hydrophobic surface: 180.593  Hydrophilic surface: 178.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03778960
PUBCHEM-ZINC06520510