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NCID-ZINC01653989

 MMsINC code: MMs02292845
Type: Ionized
Formula: C9H17N2O3-
SMILES:   O=C(NN)CCCCCCCC(=O)[O-]
InChI:   InChI=1/C9H18N2O3/c10-11-8(12)6-4-2-1-3-5-7-9(13)14/h1-7,10H2,(H,11,12)(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.246 g/mol  logS: -1.81836  SlogP: -0.5431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244709  Sterimol/B1: 2.39137  Sterimol/B2: 2.415  Sterimol/B3: 3.04193
  Sterimol/B4: 3.19639  Sterimol/L: 17.4281 
 
 Surface and Volume Properties
  Accessible surface: 455.378  Positive charged surface: 312.454  Negative charged surface: 142.924  Volume: 201.875
  Hydrophobic surface: 222.322  Hydrophilic surface: 233.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs02292844
NCID-ZINC01653989