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MDPI-ZINC03843988

 MMsINC code: MMs02177259
Type: Neutral
Formula: C22H36O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C)CC=C
InChI:   InChI=1/C22H36O2/c1-4-10-22(24)13-9-19-17-6-5-15-14-16(23)7-11-20(15,2)18(17)8-12-21(19,22)3/h4,15-19,23-24H,1,5-14H2,2-3H3/t15-,16+,17+,18-,19+,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.528 g/mol  logS: -5.34402  SlogP: 4.6972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122017  Sterimol/B1: 2.00576  Sterimol/B2: 3.39429  Sterimol/B3: 5.1141
  Sterimol/B4: 6.1013  Sterimol/L: 16.5212 
 
 Surface and Volume Properties
  Accessible surface: 550.929  Positive charged surface: 403.842  Negative charged surface: 147.087  Volume: 353.5
  Hydrophobic surface: 410.946  Hydrophilic surface: 139.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.