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PUBCHEM-ZINC05651363

 MMsINC code: MMs03337596
Type: Neutral
Formula: C20H28O2
SMILES:   O(C)c1cc2CCC3C4CCC(O)C4(CCC3c2cc1)CC
InChI:   InChI=1/C20H28O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,7,12,16-19,21H,3-4,6,8-11H2,1-2H3/t16-,17-,18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.442 g/mol  logS: -5.14594  SlogP: 4.30227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121421  Sterimol/B1: 2.19261  Sterimol/B2: 2.48395  Sterimol/B3: 5.52638
  Sterimol/B4: 6.87389  Sterimol/L: 15.7087 
 
 Surface and Volume Properties
  Accessible surface: 527.285  Positive charged surface: 404.83  Negative charged surface: 122.455  Volume: 314.625
  Hydrophobic surface: 459.58  Hydrophilic surface: 67.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.