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ASINEX-ZINC01233469

 MMsINC code: MMs00233530
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-/m0/s1

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Potential Energy
Epot(MMFF94)=6.41285 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: 0.146184  Sterimol/B1: 2.3638  Sterimol/B2: 3.22789  Sterimol/B3: 3.57105
  Sterimol/B4: 5.00018  Sterimol/L: 11.104 
 
 Surface and Volume Properties
  Accessible surface: 366.972  Positive charged surface: 331.586  Negative charged surface: 35.3856  Volume: 166.125
  Hydrophobic surface: 241.253  Hydrophilic surface: 125.719
 
 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:


MMs00233529
ASINEX-ZINC01233469