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PUBCHEM-ZINC00401259

MMsINC code: MMs02675726

Type: Neutral
Formula: C10H14O3
SMILES:   O(CC)c1cc(ccc1OC)CO
InChI:   InChI=1/C10H14O3/c1-3-13-10-6-8(7-11)4-5-9(10)12-2/h4-6,11H,3,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.3301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.219 g/mol  logS: -1.58387  SlogP: 1.8526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543812  Sterimol/B1: 2.47254  Sterimol/B2: 2.80403  Sterimol/B3: 4.35369
  Sterimol/B4: 6.83096  Sterimol/L: 10.9197 
 
 Surface and Volume Properties
  Accessible surface: 411.651  Positive charged surface: 312.411  Negative charged surface: 99.2405  Volume: 186.75
  Hydrophobic surface: 309.579  Hydrophilic surface: 102.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.