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PUBCHEM-ZINC06204073

 MMsINC code: MMs03611667
Type: Ionized
Formula: C12H23N2O3-
SMILES:   O=C([O-])C(NC(=O)NCC(CCCC)CC)C
InChI:   InChI=1/C12H24N2O3/c1-4-6-7-10(5-2)8-13-12(17)14-9(3)11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)/p-1/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=-6.16472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.327 g/mol  logS: -2.97946  SlogP: 0.6404  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0679863  Sterimol/B1: 3.00168  Sterimol/B2: 3.36018  Sterimol/B3: 3.83331
  Sterimol/B4: 4.81238  Sterimol/L: 17.1041 
 
 Surface and Volume Properties
  Accessible surface: 519.52  Positive charged surface: 359.34  Negative charged surface: 160.18  Volume: 255.375
  Hydrophobic surface: 325.349  Hydrophilic surface: 194.171
 
 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:


MMs03611666
PUBCHEM-ZINC06204073