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IBS-ZINC02222748

 MMsINC code: MMs01807548
Type: Neutral
Formula: C11H22N2O3
SMILES:   OC(=O)C(NC(=O)NCC(C)C)C(CC)C
InChI:   InChI=1/C11H22N2O3/c1-5-8(4)9(10(14)15)13-11(16)12-6-7(2)3/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.10275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.308 g/mol  logS: -1.57689  SlogP: 1.4409  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0753684  Sterimol/B1: 2.47176  Sterimol/B2: 2.76742  Sterimol/B3: 3.88322
  Sterimol/B4: 7.58098  Sterimol/L: 14.1317 
 
 Surface and Volume Properties
  Accessible surface: 488.729  Positive charged surface: 335.245  Negative charged surface: 153.484  Volume: 238.25
  Hydrophobic surface: 282.226  Hydrophilic surface: 206.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs01807549
IBS-ZINC02222748