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PUBCHEM-ZINC06592137

 MMsINC code: MMs03810940
Type: Ionized
Formula: C12H23N2O3-
SMILES:   O=C([O-])C(NC(=O)NCCCCC)C(CC)C
InChI:   InChI=1/C12H24N2O3/c1-4-6-7-8-13-12(17)14-10(11(15)16)9(3)5-2/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)/p-1/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=-5.82591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.327 g/mol  logS: -2.66601  SlogP: 0.6404  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0618189  Sterimol/B1: 3.44889  Sterimol/B2: 3.69963  Sterimol/B3: 4.27055
  Sterimol/B4: 5.73554  Sterimol/L: 15.9457 
 
 Surface and Volume Properties
  Accessible surface: 519.389  Positive charged surface: 364.221  Negative charged surface: 155.168  Volume: 257.125
  Hydrophobic surface: 332.299  Hydrophilic surface: 187.09
 
 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:


MMs03810939
PUBCHEM-ZINC06592137