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PUBCHEM-ZINC05503628

 MMsINC code: MMs03290319
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.167 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: 0.142347  Sterimol/B1: 2.73309  Sterimol/B2: 3.22719  Sterimol/B3: 4.88993
  Sterimol/B4: 6.1093  Sterimol/L: 14.2914 
 
 Surface and Volume Properties
  Accessible surface: 517.744  Positive charged surface: 343.962  Negative charged surface: 173.782  Volume: 322.25
  Hydrophobic surface: 317.664  Hydrophilic surface: 200.08
 
 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


MMs03290320
PUBCHEM-ZINC05503628