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ALFAAESAR-ZINC02504644

 MMsINC code: MMs00023197
Type: Ionized
Formula: C13H22NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(C(=O)[O-])C1CCCCC1
InChI:   InChI=1/C13H23NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/p-1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=18.7874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.322 g/mol  logS: -3.25222  SlogP: 1.2099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127283  Sterimol/B1: 2.0688  Sterimol/B2: 3.22541  Sterimol/B3: 4.04516
  Sterimol/B4: 6.94752  Sterimol/L: 13.506 
 
 Surface and Volume Properties
  Accessible surface: 499.808  Positive charged surface: 345.853  Negative charged surface: 153.955  Volume: 256
  Hydrophobic surface: 346.883  Hydrophilic surface: 152.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00023196
ALFAAESAR-ZINC02504644