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PUBCHEM-ZINC05276701

 MMsINC code: MMs03230548
Type: Neutral
Formula: C19H27IO
SMILES:   IC1=CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C19H27IO/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,6,13-16,21H,4-5,7-11H2,1-2H3/t13-,14+,15-,16+,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.328 g/mol  logS: -5.35744  SlogP: 5.3478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17387  Sterimol/B1: 2.19343  Sterimol/B2: 3.2602  Sterimol/B3: 5.44415
  Sterimol/B4: 5.76835  Sterimol/L: 14.6417 
 
 Surface and Volume Properties
  Accessible surface: 518.784  Positive charged surface: 317.105  Negative charged surface: 201.68  Volume: 323.125
  Hydrophobic surface: 418.833  Hydrophilic surface: 99.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.