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NANOSIN-ZINC04253481

 MMsINC code: MMs02204336
Type: Neutral
Formula: C21H27NO9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1Nc1ccc(cc1)C
InChI:   InChI=1/C21H27NO9/c1-11-6-8-16(9-7-11)22-21-20(30-15(5)26)19(29-14(4)25)18(28-13(3)24)17(31-21)10-27-12(2)23/h6-9,17-22H,10H2,1-5H3/t17-,18+,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.445 g/mol  logS: -3.48959  SlogP: 1.49002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142121  Sterimol/B1: 3.5803  Sterimol/B2: 4.8755  Sterimol/B3: 7.01003
  Sterimol/B4: 8.24748  Sterimol/L: 15.9765 
 
 Surface and Volume Properties
  Accessible surface: 730.217  Positive charged surface: 448.815  Negative charged surface: 281.403  Volume: 398.125
  Hydrophobic surface: 595.566  Hydrophilic surface: 134.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.