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PUBCHEM-ZINC05762294

 MMsINC code: MMs03375649
Type: Neutral
Formula: C15H22O4
SMILES:   O1CC2(O)C(=CC(O)C3C2(CCCC3(C)C)C)C1=O
InChI:   InChI=1/C15H22O4/c1-13(2)5-4-6-14(3)11(13)10(16)7-9-12(17)19-8-15(9,14)18/h7,10-11,16,18H,4-6,8H2,1-3H3/t10-,11+,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -3.37441  SlogP: 1.4078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280421  Sterimol/B1: 2.66011  Sterimol/B2: 3.60147  Sterimol/B3: 4.77249
  Sterimol/B4: 5.87005  Sterimol/L: 11.511 
 
 Surface and Volume Properties
  Accessible surface: 423.108  Positive charged surface: 293.232  Negative charged surface: 129.876  Volume: 255.375
  Hydrophobic surface: 241.975  Hydrophilic surface: 181.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.