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NCID-ZINC05368616

 MMsINC code: MMs02454944
Type: Neutral
Formula: C21H30O5
SMILES:   o1c2c(cc1)C(C1C(C2)C2(C(C(O)C1O)C(CCC2)(C)C)C)C(OC)=O
InChI:   InChI=1/C21H30O5/c1-20(2)7-5-8-21(3)12-10-13-11(6-9-26-13)14(19(24)25-4)15(12)16(22)17(23)18(20)21/h6,9,12,14-18,22-23H,5,7-8,10H2,1-4H3/t12-,14-,15+,16+,17+,18+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -5.12909  SlogP: 2.89267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.366376  Sterimol/B1: 3.17811  Sterimol/B2: 4.75994  Sterimol/B3: 6.15376
  Sterimol/B4: 6.16822  Sterimol/L: 13.2636 
 
 Surface and Volume Properties
  Accessible surface: 536.396  Positive charged surface: 372.567  Negative charged surface: 163.829  Volume: 349.125
  Hydrophobic surface: 404.609  Hydrophilic surface: 131.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.