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IBS-ZINC04024155

 MMsINC code: MMs01874510
Type: Neutral
Formula: C26H36O3
SMILES:   O(C(=O)c1ccccc1)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C26H36O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,18-23,27H,8-16H2,1-2H3/t18-,19-,20-,21+,22-,23-,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.571 g/mol  logS: -7.03103  SlogP: 5.6156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822632  Sterimol/B1: 2.11761  Sterimol/B2: 4.09885  Sterimol/B3: 4.47284
  Sterimol/B4: 6.05428  Sterimol/L: 20.1291 
 
 Surface and Volume Properties
  Accessible surface: 642.807  Positive charged surface: 438.996  Negative charged surface: 203.81  Volume: 407.375
  Hydrophobic surface: 537.106  Hydrophilic surface: 105.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.