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NCID-ZINC01628322

 MMsINC code: MMs02274157
Type: Ionized
Formula: C9H21N2O2+
SMILES:   O(CC)C(=O)NCC[NH+](CC)CC
InChI:   InChI=1/C9H20N2O2/c1-4-11(5-2)8-7-10-9(12)13-6-3/h4-8H2,1-3H3,(H,10,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.59068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.279 g/mol  logS: -0.69506  SlogP: -0.3428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694406  Sterimol/B1: 2.1178  Sterimol/B2: 3.22014  Sterimol/B3: 3.5658
  Sterimol/B4: 6.77509  Sterimol/L: 14.1518 
 
 Surface and Volume Properties
  Accessible surface: 456.307  Positive charged surface: 365.274  Negative charged surface: 91.0323  Volume: 211.375
  Hydrophobic surface: 313.44  Hydrophilic surface: 142.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02274156
NCID-ZINC01628322