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NCID-ZINC05080447

 MMsINC code: MMs02437111
Type: Neutral
Formula: C22H30O4
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)C=C4)C(C3)C)C)C(O)CC12C)C(=O)C
InChI:   InChI=1/C22H30O4/c1-12-9-15-16-6-8-22(26,13(2)23)21(16,4)11-18(25)19(15)20(3)7-5-14(24)10-17(12)20/h5,7,10,12,15-16,18-19,25-26H,6,8-9,11H2,1-4H3/t12-,15-,16-,18-,19+,20-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.478 g/mol  logS: -4.08202  SlogP: 2.8312  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180191  Sterimol/B1: 2.46  Sterimol/B2: 3.60015  Sterimol/B3: 4.80128
  Sterimol/B4: 7.57368  Sterimol/L: 14.0745 
 
 Surface and Volume Properties
  Accessible surface: 536.694  Positive charged surface: 354.368  Negative charged surface: 182.327  Volume: 352.5
  Hydrophobic surface: 373.344  Hydrophilic surface: 163.35
 
 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.