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ASINEX-ZINC04374711

 MMsINC code: MMs00328020
Type: Ionized
Formula: C13H23N2O3+
SMILES:   O(C(=O)C1CCC[NH+](C1)CC(=O)NC1CC1)CC
InChI:   InChI=1/C13H22N2O3/c1-2-18-13(17)10-4-3-7-15(8-10)9-12(16)14-11-5-6-11/h10-11H,2-9H2,1H3,(H,14,16)/p+1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -1.23323  SlogP: -0.877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049904  Sterimol/B1: 2.75672  Sterimol/B2: 3.06848  Sterimol/B3: 4.04371
  Sterimol/B4: 5.39733  Sterimol/L: 18.1348 
 
 Surface and Volume Properties
  Accessible surface: 538.686  Positive charged surface: 416.025  Negative charged surface: 122.661  Volume: 264.125
  Hydrophobic surface: 381.7  Hydrophilic surface: 156.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00328019
ASINEX-ZINC04374711