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MDPI-ZINC03846866

 MMsINC code: MMs02180339
Type: Neutral
Formula: C27H38O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C)CCc1ccccc1
InChI:   InChI=1/C27H38O2/c1-25-14-11-21(28)18-20(25)8-9-22-23(25)12-15-26(2)24(22)13-17-27(26,29)16-10-19-6-4-3-5-7-19/h3-7,20,22-24,29H,8-18H2,1-2H3/t20-,22-,23+,24-,25+,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.599 g/mol  logS: -6.57775  SlogP: 5.96207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152031  Sterimol/B1: 2.2625  Sterimol/B2: 2.69657  Sterimol/B3: 5.86632
  Sterimol/B4: 6.97925  Sterimol/L: 17.3259 
 
 Surface and Volume Properties
  Accessible surface: 625.586  Positive charged surface: 411.032  Negative charged surface: 214.553  Volume: 412.875
  Hydrophobic surface: 527.455  Hydrophilic surface: 98.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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: no related molecules available.