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NANOSIN-ZINC04257854

 MMsINC code: MMs02205528
Type: Neutral
Formula: C22H29NO9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OCCc1ccccc1
InChI:   InChI=1/C22H29NO9/c1-13(24)23-19-21(31-16(4)27)20(30-15(3)26)18(12-29-14(2)25)32-22(19)28-11-10-17-8-6-5-7-9-17/h5-9,18-22H,10-12H2,1-4H3,(H,23,24)/t18-,19-,20+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.472 g/mol  logS: -3.16128  SlogP: 0.90177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11134  Sterimol/B1: 2.06418  Sterimol/B2: 4.43591  Sterimol/B3: 4.50714
  Sterimol/B4: 13.127  Sterimol/L: 18.0587 
 
 Surface and Volume Properties
  Accessible surface: 783.269  Positive charged surface: 489.353  Negative charged surface: 293.916  Volume: 420.5
  Hydrophobic surface: 639.792  Hydrophilic surface: 143.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.