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PUBCHEM-ZINC05247739

 MMsINC code: MMs03227634
Type: Neutral
Formula: C21H36O
SMILES:   OC1CC2CCC3C4CCC(CC)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H36O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h14-19,22H,4-13H2,1-3H3/t14-,15+,16+,17-,18-,19-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.518 g/mol  logS: -8.28132  SlogP: 5.4162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267307  Sterimol/B1: 2.43263  Sterimol/B2: 3.03896  Sterimol/B3: 5.18199
  Sterimol/B4: 7.64704  Sterimol/L: 12.8256 
 
 Surface and Volume Properties
  Accessible surface: 519.65  Positive charged surface: 398.24  Negative charged surface: 121.41  Volume: 334.25
  Hydrophobic surface: 417.496  Hydrophilic surface: 102.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.