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PUBCHEM-ZINC00402917

 MMsINC code: MMs02676363
Type: Neutral
Formula: C20H26O4
SMILES:   O1C23C(C(CCC2)(C)C1=O)C(C12CC(C(C1)CCC23)=C)C(OC)=O
InChI:   InChI=1/C20H26O4/c1-11-9-19-10-12(11)5-6-13(19)20-8-4-7-18(2,17(22)24-20)15(20)14(19)16(21)23-3/h12-15H,1,4-10H2,2-3H3/t12-,13-,14+,15+,18+,19+,20+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.424 g/mol  logS: -3.89145  SlogP: 3.2538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196577  Sterimol/B1: 3.66156  Sterimol/B2: 4.13929  Sterimol/B3: 5.34432
  Sterimol/B4: 6.43348  Sterimol/L: 12.9796 
 
 Surface and Volume Properties
  Accessible surface: 517.838  Positive charged surface: 365.323  Negative charged surface: 152.515  Volume: 319.25
  Hydrophobic surface: 402.529  Hydrophilic surface: 115.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.