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PUBCHEM-ZINC05819970

 MMsINC code: MMs03399032
Type: Neutral
Formula: C21H32O2
SMILES:   OC(=O)CCCC1CC1\C=C/C=C\C=C\C\C=C\CCCCC
InChI:   InChI=1/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-18-20(19)16-14-17-21(22)23/h6-7,9-13,15,19-20H,2-5,8,14,16-18H2,1H3,(H,22,23)/b7-6+,10-9+,12-11-,15-13-/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -8.417  SlogP: 6.0726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351152  Sterimol/B1: 2.41042  Sterimol/B2: 4.53744  Sterimol/B3: 4.77999
  Sterimol/B4: 6.43018  Sterimol/L: 21.8237 
 
 Surface and Volume Properties
  Accessible surface: 719.576  Positive charged surface: 504.451  Negative charged surface: 215.125  Volume: 362.75
  Hydrophobic surface: 550.837  Hydrophilic surface: 168.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03399033
PUBCHEM-ZINC05819970