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MDPI-ZINC03844010

 MMsINC code: MMs02177267
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=232.208 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: 0.12918  Sterimol/B1: 2.10932  Sterimol/B2: 5.06886  Sterimol/B3: 5.40922
  Sterimol/B4: 5.85113  Sterimol/L: 15.6477 
 
 Surface and Volume Properties
  Accessible surface: 586.074  Positive charged surface: 453.282  Negative charged surface: 132.792  Volume: 377.625
  Hydrophobic surface: 471.881  Hydrophilic surface: 114.193
 
 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.