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SIAL-ZINC05276434

 MMsINC code: MMs03927566
Type: Tautomer
Formula: C20H30O2
SMILES:   O=C1/C(/CC2C3C(CCC12C)C1(C(CC3)CCCC1)C)=C/O
InChI:   InChI=1/C20H30O2/c1-19-9-4-3-5-14(19)6-7-15-16(19)8-10-20(2)17(15)11-13(12-21)18(20)22/h12,14-17,21H,3-11H2,1-2H3/b13-12-/t14-,15-,16+,17-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -6.20709  SlogP: 5.0401  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121373  Sterimol/B1: 1.969  Sterimol/B2: 4.27951  Sterimol/B3: 4.77081
  Sterimol/B4: 5.569  Sterimol/L: 15.7464 
 
 Surface and Volume Properties
  Accessible surface: 508.335  Positive charged surface: 364.228  Negative charged surface: 144.107  Volume: 311.625
  Hydrophobic surface: 401.307  Hydrophilic surface: 107.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03927562
SIAL-ZINC05276434