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NCID-ZINC05103198

 MMsINC code: MMs02439630
Type: Neutral
Formula: C21H32O5
SMILES:   O1C23C(CC(C(C)C)(C2O)C1=O)C1(C(CC3)C(CCC1)(C(OC)=O)C)C
InChI:   InChI=1/C21H32O5/c1-12(2)20-11-14-18(3)8-6-9-19(4,16(23)25-5)13(18)7-10-21(14,15(20)22)26-17(20)24/h12-15,22H,6-11H2,1-5H3/t13-,14+,15-,18-,19-,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.482 g/mol  logS: -4.32837  SlogP: 3.0847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149897  Sterimol/B1: 3.08472  Sterimol/B2: 3.41567  Sterimol/B3: 4.59552
  Sterimol/B4: 5.92848  Sterimol/L: 16.2352 
 
 Surface and Volume Properties
  Accessible surface: 550.9  Positive charged surface: 405.225  Negative charged surface: 145.674  Volume: 355.75
  Hydrophobic surface: 401.269  Hydrophilic surface: 149.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.