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PUBCHEM-ZINC05195189

 MMsINC code: MMs03222872
Type: Neutral
Formula: C15H18O5
SMILES:   O1CC12C1OC1C1(O)C3C(C(OC3=O)CC12C)C(C)=C
InChI:   InChI=1/C15H18O5/c1-6(2)8-7-4-13(3)14(5-18-14)10-11(20-10)15(13,17)9(8)12(16)19-7/h7-11,17H,1,4-5H2,2-3H3/t7-,8+,9+,10+,11-,13-,14+,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.304 g/mol  logS: -1.95856  SlogP: 0.4114  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.379646  Sterimol/B1: 3.9508  Sterimol/B2: 4.04178  Sterimol/B3: 4.311
  Sterimol/B4: 4.44069  Sterimol/L: 10.9648 
 
 Surface and Volume Properties
  Accessible surface: 420.645  Positive charged surface: 264.492  Negative charged surface: 156.153  Volume: 245.625
  Hydrophobic surface: 283.719  Hydrophilic surface: 136.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.