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SIAL-ZINC05260855

 MMsINC code: MMs03927008
Type: Neutral
Formula: C11H20N2O3
SMILES:   OC(=O)C(NC(=O)C1NCCC1)CC(C)C
InChI:   InChI=1/C11H20N2O3/c1-7(2)6-9(11(15)16)13-10(14)8-4-3-5-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.292 g/mol  logS: -1.63769  SlogP: 0.3539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115819  Sterimol/B1: 2.08277  Sterimol/B2: 2.80242  Sterimol/B3: 4.85674
  Sterimol/B4: 6.69823  Sterimol/L: 13.0553 
 
 Surface and Volume Properties
  Accessible surface: 464.227  Positive charged surface: 335.679  Negative charged surface: 128.548  Volume: 228.875
  Hydrophobic surface: 285.99  Hydrophilic surface: 178.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.