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PUBCHEM-ZINC05639402

 MMsINC code: MMs03331812
Type: Neutral
Formula: C21H28O4
SMILES:   O1C23C1C(=O)C=CC2(C1C(C2CCC(OC(=O)C)C2(CC1)C)CC3)C
InChI:   InChI=1/C21H28O4/c1-12(22)24-17-5-4-14-13-6-11-21-18(25-21)16(23)8-10-20(21,3)15(13)7-9-19(14,17)2/h8,10,13-15,17-18H,4-7,9,11H2,1-3H3/t13-,14+,15-,17-,18+,19+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -4.03294  SlogP: 3.4372  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146215  Sterimol/B1: 2.38657  Sterimol/B2: 2.51133  Sterimol/B3: 5.46656
  Sterimol/B4: 6.17124  Sterimol/L: 15.9197 
 
 Surface and Volume Properties
  Accessible surface: 547.466  Positive charged surface: 359.639  Negative charged surface: 187.826  Volume: 336.75
  Hydrophobic surface: 417.56  Hydrophilic surface: 129.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.