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PUBCHEM-ZINC05503628

 MMsINC code: MMs03290320
Type: Tautomer
Formula: C20H28O4
SMILES:   OC=1C(=O)C2CCC3C4CCC(O)C4(CCC3C2(CC=1C=O)C)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/h10,12-16,22-23H,3-9H2,1-2H3/t12-,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)=141.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.44 g/mol  logS: -3.73821  SlogP: 3.1899  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12722  Sterimol/B1: 2.7302  Sterimol/B2: 3.47595  Sterimol/B3: 4.8658
  Sterimol/B4: 6.18809  Sterimol/L: 14.4871 
 
 Surface and Volume Properties
  Accessible surface: 511.608  Positive charged surface: 352.794  Negative charged surface: 158.814  Volume: 319.625
  Hydrophobic surface: 311.71  Hydrophilic surface: 199.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs03290319
PUBCHEM-ZINC05503628