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NCID-ZINC05566276

 MMsINC code: MMs02475407
Type: Neutral
Formula: C20H28O3
SMILES:   O(C(=O)\C(=C/C)\C)C1CC(c2c(cc(O)c(c2)C)C1C)C(C)C
InChI:   InChI=1/C20H28O3/c1-7-12(4)20(22)23-19-10-15(11(2)3)17-8-13(5)18(21)9-16(17)14(19)6/h7-9,11,14-15,19,21H,10H2,1-6H3/b12-7-/t14-,15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.441 g/mol  logS: -4.60325  SlogP: 4.82542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237287  Sterimol/B1: 4.32795  Sterimol/B2: 4.57443  Sterimol/B3: 5.10708
  Sterimol/B4: 5.9579  Sterimol/L: 15.14 
 
 Surface and Volume Properties
  Accessible surface: 574.537  Positive charged surface: 386.871  Negative charged surface: 187.665  Volume: 334.5
  Hydrophobic surface: 448.058  Hydrophilic surface: 126.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.