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PUBCHEM-ZINC05438240

MMsINC code: MMs03269333

Type: Neutral
Formula: C20H26O4
SMILES:   O(C(=O)C)C12C3C(C4CCC(O)C4(CC3)C)CCC1=CC(=O)C=C2
InChI:   InChI=1/C20H26O4/c1-12(21)24-20-10-7-14(22)11-13(20)3-4-15-16-5-6-18(23)19(16,2)9-8-17(15)20/h7,10-11,15-18,23H,3-6,8-9H2,1-2H3/t15-,16-,17-,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=152.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.424 g/mol  logS: -3.46278  SlogP: 2.9508  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.270228  Sterimol/B1: 2.31097  Sterimol/B2: 2.42756  Sterimol/B3: 6.65128
  Sterimol/B4: 7.09797  Sterimol/L: 13.5497 
 
 Surface and Volume Properties
  Accessible surface: 526.134  Positive charged surface: 355.075  Negative charged surface: 171.059  Volume: 317
  Hydrophobic surface: 408.513  Hydrophilic surface: 117.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.