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PUBCHEM-ZINC05275600

 MMsINC code: MMs03229984
Type: Tautomer
Formula: C20H30O2
SMILES:   OC=1C2(C(CC=1C=O)C1C(CC2)C2(C(CC1)CCCC2)C)C
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/h12,14-17,22H,3-11H2,1-2H3/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)=121.923 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: 0.142965  Sterimol/B1: 2.51112  Sterimol/B2: 2.82018  Sterimol/B3: 4.74826
  Sterimol/B4: 6.16175  Sterimol/L: 14.4623 
 
 Surface and Volume Properties
  Accessible surface: 499.254  Positive charged surface: 364.881  Negative charged surface: 134.373  Volume: 313.375
  Hydrophobic surface: 367.805  Hydrophilic surface: 131.449
 
 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:


MMs03229981
PUBCHEM-ZINC05275600