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AURORAFEINCHEMIE-ZINC05218575

 MMsINC code: MMs00472964
Type: Ionized
Formula: C12H21N2O3-
SMILES:   O=C([O-])C(NC(=O)N1CCCCC1)CC(C)C
InChI:   InChI=1/C12H22N2O3/c1-9(2)8-10(11(15)16)13-12(17)14-6-4-3-5-7-14/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/p-1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=7.21553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.311 g/mol  logS: -2.0682  SlogP: 0.3465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125824  Sterimol/B1: 2.43774  Sterimol/B2: 2.82797  Sterimol/B3: 4.84819
  Sterimol/B4: 6.31192  Sterimol/L: 13.2617 
 
 Surface and Volume Properties
  Accessible surface: 478.04  Positive charged surface: 339.471  Negative charged surface: 138.569  Volume: 244.25
  Hydrophobic surface: 337.903  Hydrophilic surface: 140.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00472963
AURORAFEINCHEMIE-ZINC05218575