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PUBCHEM-ZINC05821477

 MMsINC code: MMs03400520
Type: Ionized
Formula: C9H16NO4-
SMILES:   O(CC(NC(=O)C)C(=O)[O-])CCCC
InChI:   InChI=1/C9H17NO4/c1-3-4-5-14-6-8(9(12)13)10-7(2)11/h8H,3-6H2,1-2H3,(H,10,11)(H,12,13)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=22.3785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.23 g/mol  logS: -1.2136  SlogP: -0.9423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107549  Sterimol/B1: 3.56724  Sterimol/B2: 3.58402  Sterimol/B3: 4.0491
  Sterimol/B4: 6.10828  Sterimol/L: 12.9125 
 
 Surface and Volume Properties
  Accessible surface: 452.446  Positive charged surface: 300.109  Negative charged surface: 152.336  Volume: 198.875
  Hydrophobic surface: 298.801  Hydrophilic surface: 153.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03400519
PUBCHEM-ZINC05821477