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SIAL-ZINC04533965

 MMsINC code: MMs03918981
Type: Ionized
Formula: C10H17N2O5-
SMILES:   O=C(NC(CC(C)C)C(=O)[O-])CC([NH3+])C(=O)[O-]
InChI:   InChI=1/C10H18N2O5/c1-5(2)3-7(10(16)17)12-8(13)4-6(11)9(14)15/h5-7H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/p-1/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=15.3359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.255 g/mol  logS: -1.384  SlogP: -3.9823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146757  Sterimol/B1: 2.21486  Sterimol/B2: 2.62131  Sterimol/B3: 4.88775
  Sterimol/B4: 6.99909  Sterimol/L: 12.6016 
 
 Surface and Volume Properties
  Accessible surface: 461.393  Positive charged surface: 281.545  Negative charged surface: 179.849  Volume: 224.5
  Hydrophobic surface: 185.974  Hydrophilic surface: 275.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 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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MMs03918980
SIAL-ZINC04533965