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IBS-ZINC02113557

 MMsINC code: MMs01788173
Type: Neutral
Formula: C27H44O
SMILES:   O=C1CCC2(C3C(C4CCC(C(CCCC(C)C)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,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)=174.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.648 g/mol  logS: -11.1843  SlogP: 7.5969  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101838  Sterimol/B1: 3.24011  Sterimol/B2: 3.74291  Sterimol/B3: 5.32891
  Sterimol/B4: 7.2479  Sterimol/L: 18.3674 
 
 Surface and Volume Properties
  Accessible surface: 656.628  Positive charged surface: 468.067  Negative charged surface: 188.561  Volume: 426.5
  Hydrophobic surface: 525.194  Hydrophilic surface: 131.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.