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ACROSORGANICS-ZINC02504414

 MMsINC code: MMs00013662
Type: Neutral
Formula: C14H32N2O4
SMILES:   OC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)C
InChI:   InChI=1/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3/t11-,12-,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.42 g/mol  logS: 0.115  SlogP: -0.8864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104738  Sterimol/B1: 2.10202  Sterimol/B2: 3.36903  Sterimol/B3: 4.08094
  Sterimol/B4: 8.98837  Sterimol/L: 13.9477 
 
 Surface and Volume Properties
  Accessible surface: 569.287  Positive charged surface: 421.74  Negative charged surface: 147.547  Volume: 309.25
  Hydrophobic surface: 347.612  Hydrophilic surface: 221.675
 
 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


MMs00013663
ACROSORGANICS-ZINC02504414