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IBS-ZINC02198760

 MMsINC code: MMs01799780
Type: Ionized
Formula: C12H23N2O3-
SMILES:   O=C([O-])C(NC(=O)NCCC(C)C)C(CC)C
InChI:   InChI=1/C12H24N2O3/c1-5-9(4)10(11(15)16)14-12(17)13-7-6-8(2)3/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)/p-1/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=-1.3206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.327 g/mol  logS: -2.66601  SlogP: 0.4963  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0798293  Sterimol/B1: 2.28212  Sterimol/B2: 3.12699  Sterimol/B3: 3.83644
  Sterimol/B4: 7.6475  Sterimol/L: 14.392 
 
 Surface and Volume Properties
  Accessible surface: 505.92  Positive charged surface: 344.07  Negative charged surface: 161.85  Volume: 256.875
  Hydrophobic surface: 301.541  Hydrophilic surface: 204.379
 
 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:


MMs01799779
IBS-ZINC02198760