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IBS-ZINC00546289

 MMsINC code: MMs01752578
Type: Ionized
Formula: C14H25N2O3-
SMILES:   O=C([O-])C(NC(=O)NC1CCCCC1C)CC(C)C
InChI:   InChI=1/C14H26N2O3/c1-9(2)8-12(13(17)18)16-14(19)15-11-7-5-4-6-10(11)3/h9-12H,4-8H2,1-3H3,(H,17,18)(H2,15,16,19)/p-1/t10-,11+,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.80181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.365 g/mol  logS: -3.09295  SlogP: 1.0289  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12404  Sterimol/B1: 2.44141  Sterimol/B2: 3.45451  Sterimol/B3: 3.52799
  Sterimol/B4: 7.52037  Sterimol/L: 13.1571 
 
 Surface and Volume Properties
  Accessible surface: 516.263  Positive charged surface: 359.154  Negative charged surface: 157.109  Volume: 280
  Hydrophobic surface: 351.174  Hydrophilic surface: 165.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01752577
IBS-ZINC00546289