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CHEMBLOCK-ZINC00052568

 MMsINC code: MMs00489824
Type: Ionized
Formula: C11H21N2O3+
SMILES:   O1C2(CCCCC2)C(O)(N(CC[NH3+])C1=O)C
InChI:   InChI=1/C11H20N2O3/c1-10(15)11(5-3-2-4-6-11)16-9(14)13(10)8-7-12/h15H,2-8,12H2,1H3/p+1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=19.2992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.3 g/mol  logS: -1.20152  SlogP: 0.0919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156163  Sterimol/B1: 2.09873  Sterimol/B2: 3.24418  Sterimol/B3: 4.96774
  Sterimol/B4: 6.07938  Sterimol/L: 12.9104 
 
 Surface and Volume Properties
  Accessible surface: 432.611  Positive charged surface: 342.14  Negative charged surface: 90.4708  Volume: 227.375
  Hydrophobic surface: 264.388  Hydrophilic surface: 168.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00489823
CHEMBLOCK-ZINC00052568