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SIAL-ZINC04799557

 MMsINC code: MMs03925852
Type: Ionized
Formula: C13H22NO4-
SMILES:   O(C)C1CCCC(NC(=O)C(C)(C)C)C1C(=O)[O-]
InChI:   InChI=1/C13H23NO4/c1-13(2,3)12(17)14-8-6-5-7-9(18-4)10(8)11(15)16/h8-10H,5-7H2,1-4H3,(H,14,17)(H,15,16)/p-1/t8-,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=19.4524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.322 g/mol  logS: -1.28534  SlogP: 0.0823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861233  Sterimol/B1: 2.86996  Sterimol/B2: 3.89251  Sterimol/B3: 3.96479
  Sterimol/B4: 5.04531  Sterimol/L: 14.0831 
 
 Surface and Volume Properties
  Accessible surface: 479.153  Positive charged surface: 346.455  Negative charged surface: 132.698  Volume: 255.75
  Hydrophobic surface: 345.542  Hydrophilic surface: 133.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03925851
SIAL-ZINC04799557