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MDPI-ZINC03844013

 MMsINC code: MMs02177270
Type: Neutral
Formula: C24H40O
SMILES:   OCCCC(C)C1CCC2C3C(CCC12C)C1(C(CCCC1)C=C3)C
InChI:   InChI=1/C24H40O/c1-17(7-6-16-25)20-11-12-21-19-10-9-18-8-4-5-14-23(18,2)22(19)13-15-24(20,21)3/h9-10,17-22,25H,4-8,11-16H2,1-3H3/t17-,18-,19-,20-,21+,22-,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.583 g/mol  logS: -9.16412  SlogP: 6.22  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692055  Sterimol/B1: 2.00451  Sterimol/B2: 3.29307  Sterimol/B3: 4.04345
  Sterimol/B4: 6.54  Sterimol/L: 18.9758 
 
 Surface and Volume Properties
  Accessible surface: 592.611  Positive charged surface: 459.58  Negative charged surface: 133.03  Volume: 381.75
  Hydrophobic surface: 474.866  Hydrophilic surface: 117.745
 
 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.