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AURORAFEINCHEMIE-ZINC02102842

 MMsINC code: MMs00449967
Type: Ionized
Formula: C12H23N2O3-
SMILES:   O=C([O-])C(NC(=O)NC(CCCC(C)C)C)C
InChI:   InChI=1/C12H24N2O3/c1-8(2)6-5-7-9(3)13-12(17)14-10(4)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)/p-1/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.56212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.327 g/mol  logS: -3.1049  SlogP: 0.6388  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0984545  Sterimol/B1: 2.06122  Sterimol/B2: 2.64823  Sterimol/B3: 5.43111
  Sterimol/B4: 7.25845  Sterimol/L: 15.2341 
 
 Surface and Volume Properties
  Accessible surface: 527.034  Positive charged surface: 358.853  Negative charged surface: 168.181  Volume: 256.375
  Hydrophobic surface: 319.307  Hydrophilic surface: 207.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00449966
AURORAFEINCHEMIE-ZINC02102842