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PUBCHEM-ZINC05840246

 MMsINC code: MMs03410376
Type: Ionized
Formula: C13H21N2O3-
SMILES:   OC1CCC(N=NC2CCCCC2)CC1C(=O)[O-]
InChI:   InChI=1/C13H22N2O3/c16-12-7-6-10(8-11(12)13(17)18)15-14-9-4-2-1-3-5-9/h9-12,16H,1-8H2,(H,17,18)/p-1/b15-14+/t10-,11+,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.23819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.322 g/mol  logS: -1.66548  SlogP: 1.0508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079458  Sterimol/B1: 3.25087  Sterimol/B2: 3.75698  Sterimol/B3: 4.38942
  Sterimol/B4: 4.61605  Sterimol/L: 14.3926 
 
 Surface and Volume Properties
  Accessible surface: 481.674  Positive charged surface: 352.567  Negative charged surface: 129.108  Volume: 248.25
  Hydrophobic surface: 374.182  Hydrophilic surface: 107.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03410375
PUBCHEM-ZINC05840246