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NCID-ZINC05640056

 MMsINC code: MMs02481604
Type: Neutral
Formula: C21H30O6
SMILES:   O1C2CC3C(C4C(O)C(O)C(C(CC1=O)C24C)C)(C)C(=O)C(OC)=CC3C
InChI:   InChI=1/C21H30O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14,16-18,23-24H,7-8H2,1-5H3/t9-,10-,11-,12+,14-,16-,17-,18+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.465 g/mol  logS: -2.46228  SlogP: 1.6874  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168158  Sterimol/B1: 2.63459  Sterimol/B2: 3.30303  Sterimol/B3: 4.82976
  Sterimol/B4: 6.97823  Sterimol/L: 14.1133 
 
 Surface and Volume Properties
  Accessible surface: 547.358  Positive charged surface: 392.163  Negative charged surface: 155.195  Volume: 350.25
  Hydrophobic surface: 336.124  Hydrophilic surface: 211.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.