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PUBCHEM-ZINC06412514

 MMsINC code: MMs03715683
Type: Ionized
Formula: C10H23N2O4+
SMILES:   OC1C(O)C(NC1C[NH2+]C(CC)CO)CO
InChI:   InChI=1/C10H22N2O4/c1-2-6(4-13)11-3-7-9(15)10(16)8(5-14)12-7/h6-16H,2-5H2,1H3/p+1/t6-,7+,8-,9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.304 g/mol  logS: 1.03231  SlogP: -3.6248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148179  Sterimol/B1: 2.54049  Sterimol/B2: 2.54967  Sterimol/B3: 4.0801
  Sterimol/B4: 6.65394  Sterimol/L: 11.9388 
 
 Surface and Volume Properties
  Accessible surface: 444.35  Positive charged surface: 356.178  Negative charged surface: 88.1722  Volume: 235
  Hydrophobic surface: 243.711  Hydrophilic surface: 200.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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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Parent related molecule:


MMs03715682
PUBCHEM-ZINC06412514