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PUBCHEM-ZINC02522952

 MMsINC code: MMs02893392
Type: Ionized
Formula: C10H16NO4-
SMILES:   O=C(C(C)(C)C)CNC(=O)CCC(=O)[O-]
InChI:   InChI=1/C10H17NO4/c1-10(2,3)7(12)6-11-8(13)4-5-9(14)15/h4-6H2,1-3H3,(H,11,13)(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=19.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.241 g/mol  logS: -0.72726  SlogP: -0.7521  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0670465  Sterimol/B1: 2.40187  Sterimol/B2: 2.98245  Sterimol/B3: 3.95813
  Sterimol/B4: 4.71011  Sterimol/L: 15.1822 
 
 Surface and Volume Properties
  Accessible surface: 448.327  Positive charged surface: 274.808  Negative charged surface: 173.518  Volume: 209.875
  Hydrophobic surface: 223.44  Hydrophilic surface: 224.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02893391
PUBCHEM-ZINC02522952