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FDA-ZINC03831187

 MMsINC code: MMs01727109
Type: Neutral
Formula: C28H38O3
SMILES:   O(C(=O)C12CCC(CC1)(C=C2)C)C1CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12
C
InChI:   InChI=1/C28H38O3/c1-26-11-14-28(15-12-26,16-13-26)25(30)31-24-8-7-23-22-5-3-18-17-19(29)4-6-20(18)21(22)9-10-27(23,24)2/h11,14,17,20-24H,3-10,12-13,15-16H2,1-2H3/t20-,21+,22+,23+,24+,26-,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.609 g/mol  logS: -7.01323  SlogP: 6.1765  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0758854  Sterimol/B1: 2.83773  Sterimol/B2: 3.74892  Sterimol/B3: 5.32328
  Sterimol/B4: 6.71862  Sterimol/L: 18.3925 
 
 Surface and Volume Properties
  Accessible surface: 670.34  Positive charged surface: 481.612  Negative charged surface: 188.727  Volume: 431.5
  Hydrophobic surface: 548.108  Hydrophilic surface: 122.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.