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PUBCHEM-ZINC06200022

 MMsINC code: MMs03607442
Type: Neutral
Formula: C23H32O7
SMILES:   O1CC23C(CC(OC)C45C2C(OC(=O)C)CC(C(C)C4=O)C5O)C(CCC3)(C)C1=O
InChI:   InChI=1/C23H32O7/c1-11-13-8-14(30-12(2)24)17-22-7-5-6-21(3,20(27)29-10-22)15(22)9-16(28-4)23(17,18(11)25)19(13)26/h11,13-17,19,26H,5-10H2,1-4H3/t11-,13+,14-,15-,16-,17+,19+,21-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.502 g/mol  logS: -2.60505  SlogP: 1.8886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215842  Sterimol/B1: 3.27425  Sterimol/B2: 5.01011  Sterimol/B3: 5.26757
  Sterimol/B4: 7.9377  Sterimol/L: 13.235 
 
 Surface and Volume Properties
  Accessible surface: 583.785  Positive charged surface: 417.788  Negative charged surface: 165.997  Volume: 384
  Hydrophobic surface: 424.169  Hydrophilic surface: 159.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.