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NCID-ZINC05546137

 MMsINC code: MMs02473970
Type: Neutral
Formula: C20H28O4
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC3)C(=O)C(=O)C(C1)C=O)C
InChI:   InChI=1/C20H28O4/c1-19-8-7-14-12(13(19)5-6-16(19)22)3-4-15-18(24)17(23)11(10-21)9-20(14,15)2/h10-16,22H,3-9H2,1-2H3/t11-,12+,13-,14-,15-,16+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.44 g/mol  logS: -3.9564  SlogP: 2.5631  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.252726  Sterimol/B1: 2.83618  Sterimol/B2: 2.86467  Sterimol/B3: 5.92131
  Sterimol/B4: 6.12126  Sterimol/L: 12.8231 
 
 Surface and Volume Properties
  Accessible surface: 501.162  Positive charged surface: 332.067  Negative charged surface: 169.096  Volume: 318.375
  Hydrophobic surface: 310.687  Hydrophilic surface: 190.475
 
 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.