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NCID-ZINC05340952

 MMsINC code: MMs02453362
Type: Neutral
Formula: C28H44O
SMILES:   O=C1CC2CC=C3C4CCC(C(\C=C/C(C(C)C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-21,24-26H,9,11-17H2,1-6H3/b8-7-/t19-,20+,21-,24-,25-,26+,27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.659 g/mol  logS: -9.89549  SlogP: 7.6189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17992  Sterimol/B1: 2.35635  Sterimol/B2: 3.1303  Sterimol/B3: 5.50585
  Sterimol/B4: 9.09372  Sterimol/L: 14.5718 
 
 Surface and Volume Properties
  Accessible surface: 630.931  Positive charged surface: 444.725  Negative charged surface: 186.206  Volume: 434
  Hydrophobic surface: 478.064  Hydrophilic surface: 152.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.