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PUBCHEM-ZINC04202921

 MMsINC code: MMs03099186
Type: Ionized
Formula: C9H9O3-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.168 g/mol  logS: -2.20062  SlogP: 0.37254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628847  Sterimol/B1: 2.74496  Sterimol/B2: 2.82272  Sterimol/B3: 3.2172
  Sterimol/B4: 6.52798  Sterimol/L: 9.39852 
 
 Surface and Volume Properties
  Accessible surface: 344.996  Positive charged surface: 172.601  Negative charged surface: 172.395  Volume: 157
  Hydrophobic surface: 226.381  Hydrophilic surface: 118.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03099185
PUBCHEM-ZINC04202921