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PUBCHEM-ZINC05275777

 MMsINC code: MMs03230048
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.204 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: 0.160629  Sterimol/B1: 2.45365  Sterimol/B2: 2.6857  Sterimol/B3: 5.10568
  Sterimol/B4: 5.81802  Sterimol/L: 15.362 
 
 Surface and Volume Properties
  Accessible surface: 516.07  Positive charged surface: 315.513  Negative charged surface: 200.557  Volume: 321.75
  Hydrophobic surface: 409.914  Hydrophilic surface: 106.156
 
 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.