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IBS-ZINC02435285

 MMsINC code: MMs01863302
Type: Ionized
Formula: C12H23N2O3-
SMILES:   O=C([O-])C(NC(=O)N(CCC)CCC)C(C)C
InChI:   InChI=1/C12H24N2O3/c1-5-7-14(8-6-2)12(17)13-10(9(3)4)11(15)16/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)/p-1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.13532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.327 g/mol  logS: -1.54334  SlogP: 0.5925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103118  Sterimol/B1: 2.25867  Sterimol/B2: 3.28135  Sterimol/B3: 3.51671
  Sterimol/B4: 8.75489  Sterimol/L: 13.0107 
 
 Surface and Volume Properties
  Accessible surface: 495.765  Positive charged surface: 337.233  Negative charged surface: 158.531  Volume: 258
  Hydrophobic surface: 326.758  Hydrophilic surface: 169.007
 
 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:


MMs01863301
IBS-ZINC02435285