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ACROSORGANICS-ZINC01719889

 MMsINC code: MMs00011633
Type: Ionized
Formula: C6H15N2O3+
SMILES:   OC(CCC([NH3+])C(=O)[O-])C[NH3+]
InChI:   InChI=1/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.197 g/mol  logS: 0.61823  SlogP: -4.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684475  Sterimol/B1: 2.69496  Sterimol/B2: 2.96605  Sterimol/B3: 3.12951
  Sterimol/B4: 4.41991  Sterimol/L: 12.2214 
 
 Surface and Volume Properties
  Accessible surface: 366.281  Positive charged surface: 285.603  Negative charged surface: 80.6788  Volume: 158.125
  Hydrophobic surface: 115.146  Hydrophilic surface: 251.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs00011632
ACROSORGANICS-ZINC01719889