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ASINEX-ZINC01233468

 MMsINC code: MMs00233528
Type: Ionized
Formula: C7H17N2O2+
SMILES:   O1CC[NH+](CC1)CC([O-])C[NH3+]
InChI:   InChI=1/C7H15N2O2/c8-5-7(10)6-9-1-3-11-4-2-9/h7H,1-6,8H2/q-1/p+2/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.41138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: 0.70853  SlogP: -3.0575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146116  Sterimol/B1: 2.53549  Sterimol/B2: 2.91451  Sterimol/B3: 3.88483
  Sterimol/B4: 4.82915  Sterimol/L: 11.1048 
 
 Surface and Volume Properties
  Accessible surface: 363.468  Positive charged surface: 328.414  Negative charged surface: 35.0542  Volume: 166
  Hydrophobic surface: 237.765  Hydrophilic surface: 125.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 2
  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:


MMs00233527
ASINEX-ZINC01233468