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PUBCHEM-ZINC05359234

 MMsINC code: MMs03248020
Type: Neutral
Formula: C10H12O3
SMILES:   O1c2c(OC(C)C1CO)cccc2
InChI:   InChI=1/C10H12O3/c1-7-10(6-11)13-9-5-3-2-4-8(9)12-7/h2-5,7,10-11H,6H2,1H3/t7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.75915  SlogP: 1.2072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11078  Sterimol/B1: 2.04533  Sterimol/B2: 2.54134  Sterimol/B3: 4.26955
  Sterimol/B4: 5.52755  Sterimol/L: 11.3428 
 
 Surface and Volume Properties
  Accessible surface: 366.662  Positive charged surface: 243.773  Negative charged surface: 122.889  Volume: 173.25
  Hydrophobic surface: 276.884  Hydrophilic surface: 89.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.