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NCID-ZINC04802953

 MMsINC code: MMs02407792
Type: Neutral
Formula: C22H32O5
SMILES:   O1C2(CCC1=O)CCC1C3C(CCC12C)C1(CCC(=O)C(O)C1(O)CC3)C
InChI:   InChI=1/C22H32O5/c1-19-8-4-15-13(14(19)5-10-21(19)11-7-17(24)27-21)3-12-22(26)18(25)16(23)6-9-20(15,22)2/h13-15,18,25-26H,3-12H2,1-2H3/t13-,14+,15-,18+,19-,20-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.493 g/mol  logS: -3.45927  SlogP: 2.7597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139146  Sterimol/B1: 2.31918  Sterimol/B2: 3.32895  Sterimol/B3: 5.44322
  Sterimol/B4: 5.55234  Sterimol/L: 15.3037 
 
 Surface and Volume Properties
  Accessible surface: 546.849  Positive charged surface: 371.376  Negative charged surface: 175.473  Volume: 355.75
  Hydrophobic surface: 364.083  Hydrophilic surface: 182.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.