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NCID-ZINC05741887

 MMsINC code: MMs02493083
Type: Neutral
Formula: C20H27NO7
SMILES:   O1C(COC1(C)C)C1OC2OC(OC2C1NC(OCc1ccccc1)=O)(C)C
InChI:   InChI=1/C20H27NO7/c1-19(2)24-11-13(26-19)15-14(16-17(25-15)28-20(3,4)27-16)21-18(22)23-10-12-8-6-5-7-9-12/h5-9,13-17H,10-11H2,1-4H3,(H,21,22)/t13-,14-,15+,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.436 g/mol  logS: -4.06904  SlogP: 2.5757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14332  Sterimol/B1: 2.19341  Sterimol/B2: 2.51649  Sterimol/B3: 6.01577
  Sterimol/B4: 9.44501  Sterimol/L: 16.8272 
 
 Surface and Volume Properties
  Accessible surface: 677.926  Positive charged surface: 454.874  Negative charged surface: 223.052  Volume: 368.125
  Hydrophobic surface: 510.296  Hydrophilic surface: 167.63
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.