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NCID-ZINC05340549

 MMsINC code: MMs02453077
Type: Neutral
Formula: C21H28O5
SMILES:   O1CCOC12CC1C(CCCC1(c1c2ccc(OC)c1)C)(C(OC)=O)C
InChI:   InChI=1/C21H28O5/c1-19-8-5-9-20(2,18(22)24-4)17(19)13-21(25-10-11-26-21)15-7-6-14(23-3)12-16(15)19/h6-7,12,17H,5,8-11,13H2,1-4H3/t17-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.45 g/mol  logS: -4.81157  SlogP: 3.8471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231556  Sterimol/B1: 3.41475  Sterimol/B2: 3.99971  Sterimol/B3: 5.36776
  Sterimol/B4: 7.51673  Sterimol/L: 13.5824 
 
 Surface and Volume Properties
  Accessible surface: 566.928  Positive charged surface: 446.312  Negative charged surface: 120.616  Volume: 342.625
  Hydrophobic surface: 499.618  Hydrophilic surface: 67.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.