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FDA-ZINC03830186

 MMsINC code: MMs01725964
Type: Neutral
Formula: C27H44O2
SMILES:   OC1CC(O)C\C(=C/C=C/2\C3CCC(C(CCCC(C)C)C)C3(CCC\2)C)\C1=C
InChI:   InChI=1/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11-,22-12+/t19-,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)=183.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.647 g/mol  logS: -9.74737  SlogP: 6.5898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453912  Sterimol/B1: 3.28101  Sterimol/B2: 4.41188  Sterimol/B3: 5.98512
  Sterimol/B4: 6.00279  Sterimol/L: 20.3375 
 
 Surface and Volume Properties
  Accessible surface: 711.341  Positive charged surface: 511.466  Negative charged surface: 199.875  Volume: 439.625
  Hydrophobic surface: 518.498  Hydrophilic surface: 192.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.