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IBS-ZINC03881250

 MMsINC code: MMs01871199
Type: Ionized
Formula: C11H21N2O4+
SMILES:   O(C(=O)C(N1CC[NH+](CC1)C)CC(OC)=O)C
InChI:   InChI=1/C11H20N2O4/c1-12-4-6-13(7-5-12)9(11(15)17-3)8-10(14)16-2/h9H,4-8H2,1-3H3/p+1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=59.1268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.299 g/mol  logS: -0.20903  SlogP: -2.0786  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154555  Sterimol/B1: 3.35483  Sterimol/B2: 3.86674  Sterimol/B3: 4.1796
  Sterimol/B4: 7.35104  Sterimol/L: 12.8348 
 
 Surface and Volume Properties
  Accessible surface: 479.444  Positive charged surface: 421.996  Negative charged surface: 57.4485  Volume: 242.75
  Hydrophobic surface: 372.989  Hydrophilic surface: 106.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01871198
IBS-ZINC03881250