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PUBCHEM-ZINC06274079

 MMsINC code: MMs03652762
Type: Ionized
Formula: C13H25N2O3-
SMILES:   O=C([O-])C(NC(=O)N(CCC)CCC)CC(C)C
InChI:   InChI=1/C13H26N2O3/c1-5-7-15(8-6-2)13(18)14-11(12(16)17)9-10(3)4/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17)/p-1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.12984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.354 g/mol  logS: -2.37201  SlogP: 0.9826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194308  Sterimol/B1: 2.28928  Sterimol/B2: 4.12855  Sterimol/B3: 5.07264
  Sterimol/B4: 8.37675  Sterimol/L: 12.8469 
 
 Surface and Volume Properties
  Accessible surface: 528.064  Positive charged surface: 363.423  Negative charged surface: 164.64  Volume: 275.375
  Hydrophobic surface: 350.786  Hydrophilic surface: 177.278
 
 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:


MMs03652761
PUBCHEM-ZINC06274079