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AURORAFEINCHEMIE-ZINC00546187

 MMsINC code: MMs00447606
Type: Neutral
Formula: C13H24N2O3
SMILES:   O(C(=O)C(NC(=O)N1CCCCC1)C(CC)C)C
InChI:   InChI=1/C13H24N2O3/c1-4-10(2)11(12(16)18-3)14-13(17)15-8-6-5-7-9-15/h10-11H,4-9H2,1-3H3,(H,14,17)/t10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.346 g/mol  logS: -1.90663  SlogP: 1.7696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144683  Sterimol/B1: 2.09546  Sterimol/B2: 2.89056  Sterimol/B3: 4.94659
  Sterimol/B4: 7.61376  Sterimol/L: 13.957 
 
 Surface and Volume Properties
  Accessible surface: 505.761  Positive charged surface: 393.068  Negative charged surface: 112.692  Volume: 263.125
  Hydrophobic surface: 406.039  Hydrophilic surface: 99.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.