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ACROSORGANICS-ZINC03831289

 MMsINC code: MMs00015190
Type: Neutral
Formula: C14H23N3O10
SMILES:   OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O
InChI:   InChI=1/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)

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Potential Energy
Epot(MMFF94)=137.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.349 g/mol  logS: 0.73659  SlogP: -2.6846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241045  Sterimol/B1: 4.57798  Sterimol/B2: 5.36907  Sterimol/B3: 5.68748
  Sterimol/B4: 5.87594  Sterimol/L: 14.2328 
 
 Surface and Volume Properties
  Accessible surface: 645.842  Positive charged surface: 425.08  Negative charged surface: 220.762  Volume: 333.5
  Hydrophobic surface: 192.869  Hydrophilic surface: 452.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 13  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00015191
ACROSORGANICS-ZINC03831289