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PUBCHEM-ZINC03825455

 MMsINC code: MMs03077315
Type: Neutral
Formula: C15H31NO5
SMILES:   OC1C(O)C(O)CN(CCCCCCOCCC)C1CO
InChI:   InChI=1/C15H31NO5/c1-2-8-21-9-6-4-3-5-7-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.415 g/mol  logS: -0.30581  SlogP: -0.2674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251622  Sterimol/B1: 2.98574  Sterimol/B2: 3.29682  Sterimol/B3: 4.79223
  Sterimol/B4: 5.0136  Sterimol/L: 20.3791 
 
 Surface and Volume Properties
  Accessible surface: 623.538  Positive charged surface: 515.561  Negative charged surface: 107.977  Volume: 314.25
  Hydrophobic surface: 423.492  Hydrophilic surface: 200.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03077316
PUBCHEM-ZINC03825455