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SIAL-ZINC02561063

 MMsINC code: MMs03914525
Type: Neutral
Formula: C9H18N2O4
SMILES:   OC(=O)C(NC(=O)C(N)CC(C)C)CO
InChI:   InChI=1/C9H18N2O4/c1-5(2)3-6(10)8(13)11-7(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=43.8325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: -0.80719  SlogP: -1.0785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162066  Sterimol/B1: 2.74873  Sterimol/B2: 2.95579  Sterimol/B3: 4.39132
  Sterimol/B4: 5.83601  Sterimol/L: 13.1142 
 
 Surface and Volume Properties
  Accessible surface: 445.88  Positive charged surface: 317.627  Negative charged surface: 128.253  Volume: 211.125
  Hydrophobic surface: 186.632  Hydrophilic surface: 259.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.