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NCID-ZINC04403090

 MMsINC code: MMs02384567
Type: Neutral
Formula: C20H38O11
SMILES:   O1C(OC2OC(COC)C(OC)C(OC)C2OC)(COC)C(OC)C(OC)C1COC
InChI:   InChI=1/C20H38O11/c1-21-9-12-14(24-4)16(26-6)17(27-7)19(29-12)31-20(11-23-3)18(28-8)15(25-5)13(30-20)10-22-2/h12-19H,9-11H2,1-8H3/t12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.513 g/mol  logS: -1.39395  SlogP: -0.1628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279906  Sterimol/B1: 2.16701  Sterimol/B2: 4.92488  Sterimol/B3: 6.12204
  Sterimol/B4: 10.7698  Sterimol/L: 14.5436 
 
 Surface and Volume Properties
  Accessible surface: 706.581  Positive charged surface: 678.615  Negative charged surface: 27.9653  Volume: 435.5
  Hydrophobic surface: 677.493  Hydrophilic surface: 29.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 11  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.