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ENAMINE-ZINC05211542

 MMsINC code: MMs01597827
Type: Neutral
Formula: C10H12O3
SMILES:   O1c2c(OC(C)C1(O)C)cccc2
InChI:   InChI=1/C10H12O3/c1-7-10(2,11)13-9-6-4-3-5-8(9)12-7/h3-7,11H,1-2H3/t7-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -2.14232  SlogP: 1.5548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846114  Sterimol/B1: 2.49141  Sterimol/B2: 3.01945  Sterimol/B3: 3.35567
  Sterimol/B4: 5.48433  Sterimol/L: 10.824 
 
 Surface and Volume Properties
  Accessible surface: 372.119  Positive charged surface: 235.884  Negative charged surface: 136.235  Volume: 174
  Hydrophobic surface: 281.198  Hydrophilic surface: 90.921
 
 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.