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IBS-ZINC02102925

 MMsINC code: MMs01785478
Type: Neutral
Formula: C23H32O4
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C
InChI:   InChI=1/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15,17-19,26H,3-10,12-13H2,1-2H3/t15-,17+,18+,19+,21-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.505 g/mol  logS: -4.35883  SlogP: 3.8125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19734  Sterimol/B1: 2.62327  Sterimol/B2: 4.52293  Sterimol/B3: 5.51413
  Sterimol/B4: 5.65304  Sterimol/L: 14.1999 
 
 Surface and Volume Properties
  Accessible surface: 553.214  Positive charged surface: 366.612  Negative charged surface: 186.602  Volume: 362
  Hydrophobic surface: 361.215  Hydrophilic surface: 191.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.