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NCID-ZINC05064843

 MMsINC code: MMs02436329
Type: Neutral
Formula: C31H50O
SMILES:   O=C1CCC2(C(=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC23)C)C12CCCC2)C
InChI:   InChI=1/C31H50O/c1-21(2)9-8-10-22(3)24-12-13-25-23-11-14-27-30(5,26(23)15-19-29(24,25)4)20-16-28(32)31(27)17-6-7-18-31/h14,21-26H,6-13,15-20H2,1-5H3/t22-,23-,24+,25+,26-,29-,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.74 g/mol  logS: -11.8829  SlogP: 8.7672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704448  Sterimol/B1: 3.08802  Sterimol/B2: 4.14359  Sterimol/B3: 4.46262
  Sterimol/B4: 6.84854  Sterimol/L: 21.3916 
 
 Surface and Volume Properties
  Accessible surface: 718.673  Positive charged surface: 529.474  Negative charged surface: 189.2  Volume: 482.75
  Hydrophobic surface: 604.205  Hydrophilic surface: 114.468
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.