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OAKWOOD-ZINC04202302

 MMsINC code: MMs02548078
Type: Neutral
Formula: C12H24N2O2
SMILES:   O(C(C)(C)C)C(=O)N1CCCCC1CCN
InChI:   InChI=1/C12H24N2O2/c1-12(2,3)16-11(15)14-9-5-4-6-10(14)7-8-13/h10H,4-9,13H2,1-3H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=43.7203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.336 g/mol  logS: -1.36285  SlogP: 2.1248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117824  Sterimol/B1: 2.48434  Sterimol/B2: 4.20388  Sterimol/B3: 4.65699
  Sterimol/B4: 6.75987  Sterimol/L: 11.8598 
 
 Surface and Volume Properties
  Accessible surface: 476.064  Positive charged surface: 383.574  Negative charged surface: 92.4902  Volume: 243.375
  Hydrophobic surface: 348.886  Hydrophilic surface: 127.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02548079
OAKWOOD-ZINC04202302