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PUBCHEM-ZINC06394525

 MMsINC code: MMs03704973
Type: Neutral
Formula: C14H25NO6
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2COCCN)(C)C
InChI:   InChI=1/C14H25NO6/c1-13(2)18-9-8(7-16-6-5-15)17-12-11(10(9)19-13)20-14(3,4)21-12/h8-12H,5-7,15H2,1-4H3/t8-,9+,10-,11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.355 g/mol  logS: -1.88575  SlogP: 0.3582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11613  Sterimol/B1: 2.70765  Sterimol/B2: 2.84048  Sterimol/B3: 4.09037
  Sterimol/B4: 9.21762  Sterimol/L: 14.4965 
 
 Surface and Volume Properties
  Accessible surface: 557.39  Positive charged surface: 412.417  Negative charged surface: 144.974  Volume: 285
  Hydrophobic surface: 340.503  Hydrophilic surface: 216.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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


MMs03704974
PUBCHEM-ZINC06394525