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PUBCHEM-ZINC05817452

 MMsINC code: MMs03396665
Type: Ionized
Formula: C18H31N2O3-
SMILES:   O=C([O-])C(NC(=O)N(C1CCCCC1)C1CCCCC1)C(C)C
InChI:   InChI=1/C18H32N2O3/c1-13(2)16(17(21)22)19-18(23)20(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h13-16H,3-12H2,1-2H3,(H,19,23)(H,21,22)/p-1/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.457 g/mol  logS: -3.42766  SlogP: 2.4379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200367  Sterimol/B1: 2.3498  Sterimol/B2: 4.11481  Sterimol/B3: 5.32762
  Sterimol/B4: 8.07077  Sterimol/L: 13.599 
 
 Surface and Volume Properties
  Accessible surface: 573.171  Positive charged surface: 422.606  Negative charged surface: 150.565  Volume: 337
  Hydrophobic surface: 464.286  Hydrophilic surface: 108.885
 
 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:


MMs03396664
PUBCHEM-ZINC05817452