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CHEMBLOCK-ZINC01076059

 MMsINC code: MMs00514326
Type: Neutral
Formula: C8H13NO4
SMILES:   O(CC)C(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C8H13NO4/c1-2-13-8(12)9-5-3-4-6(9)7(10)11/h6H,2-5H2,1H3,(H,10,11)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=11.0135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -0.60937  SlogP: 0.6919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765423  Sterimol/B1: 2.88302  Sterimol/B2: 3.21508  Sterimol/B3: 3.91286
  Sterimol/B4: 4.92471  Sterimol/L: 11.8181 
 
 Surface and Volume Properties
  Accessible surface: 395.611  Positive charged surface: 285.463  Negative charged surface: 110.148  Volume: 174.875
  Hydrophobic surface: 257.916  Hydrophilic surface: 137.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00514327
CHEMBLOCK-ZINC01076059