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IFLAB-ZINC02456681

 MMsINC code: MMs01989859
Type: Neutral
Formula: C12H22N2O3
SMILES:   OC(=O)CCC(=O)N1CCN(CC1)C(CC)C
InChI:   InChI=1/C12H22N2O3/c1-3-10(2)13-6-8-14(9-7-13)11(15)4-5-12(16)17/h10H,3-9H2,1-2H3,(H,16,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=36.0575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.319 g/mol  logS: -0.31972  SlogP: 0.7939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960443  Sterimol/B1: 2.34288  Sterimol/B2: 3.05504  Sterimol/B3: 4.58096
  Sterimol/B4: 4.82731  Sterimol/L: 15.6613 
 
 Surface and Volume Properties
  Accessible surface: 482.926  Positive charged surface: 358.482  Negative charged surface: 124.445  Volume: 244.875
  Hydrophobic surface: 311.113  Hydrophilic surface: 171.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.