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NCID-ZINC05439574

 MMsINC code: MMs02462904
Type: Neutral
Formula: C29H42O7
SMILES:   O(C(=O)C)C1CC2C(C3CCC(C(CCC(OC)=O)C)C13C)=CC(=O)C1CC(OC(=O)C
)CCC12C
InChI:   InChI=1/C29H42O7/c1-16(7-10-27(33)34-6)21-8-9-22-20-14-25(32)24-13-19(35-17(2)30)11-12-28(24,4)23(20)15-26(29(21,22)5)36-18(3)31/h14,16,19,21-24,26H,7-13,15H2,1-6H3/t16-,19+,21-,22+,23-,24-,26-,28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.648 g/mol  logS: -5.43896  SlogP: 4.807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0440718  Sterimol/B1: 3.0551  Sterimol/B2: 4.46315  Sterimol/B3: 5.00261
  Sterimol/B4: 7.06935  Sterimol/L: 23.6228 
 
 Surface and Volume Properties
  Accessible surface: 775.92  Positive charged surface: 537.754  Negative charged surface: 238.167  Volume: 487.25
  Hydrophobic surface: 594.659  Hydrophilic surface: 181.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.