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IFLAB-ZINC01405704

MMsINC code: MMs01984354

Type: Neutral
Formula: C8H13NO4
SMILES:   O(C(=O)N1CCC(CC1)C(O)=O)C
InChI:   InChI=1/C8H13NO4/c1-13-8(12)9-4-2-6(3-5-9)7(10)11/h6H,2-5H2,1H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=-6.94047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -0.03864  SlogP: 0.5494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975067  Sterimol/B1: 2.6246  Sterimol/B2: 2.99176  Sterimol/B3: 3.88518
  Sterimol/B4: 4.43283  Sterimol/L: 12.4085 
 
 Surface and Volume Properties
  Accessible surface: 383.081  Positive charged surface: 300.063  Negative charged surface: 83.0177  Volume: 171.25
  Hydrophobic surface: 254.329  Hydrophilic surface: 128.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01984355
IFLAB-ZINC01405704