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NCID-ZINC05201821

 MMsINC code: MMs02447699
Type: Neutral
Formula: C10H17NO7
SMILES:   O1COC2C(OCOC2CO)C1C(=O)NCCO
InChI:   InChI=1/C10H17NO7/c12-2-1-11-10(14)9-8-7(16-5-18-9)6(3-13)15-4-17-8/h6-9,12-13H,1-5H2,(H,11,14)/t6-,7+,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.246 g/mol  logS: 0.36273  SlogP: -2.4298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119642  Sterimol/B1: 2.27095  Sterimol/B2: 2.57155  Sterimol/B3: 4.07656
  Sterimol/B4: 7.13057  Sterimol/L: 12.6294 
 
 Surface and Volume Properties
  Accessible surface: 462.043  Positive charged surface: 370.943  Negative charged surface: 91.1003  Volume: 225
  Hydrophobic surface: 243.052  Hydrophilic surface: 218.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.