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NCID-ZINC01624578

 MMsINC code: MMs02271574
Type: Ionized
Formula: C11H21N2O4+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)C(OCC)=O
InChI:   InChI=1/C11H20N2O4/c1-2-17-11(15)10(14)12-4-3-5-13-6-8-16-9-7-13/h2-9H2,1H3,(H,12,14)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.299 g/mol  logS: -0.86524  SlogP: -2.0291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399385  Sterimol/B1: 2.6848  Sterimol/B2: 3.1831  Sterimol/B3: 3.38528
  Sterimol/B4: 6.13187  Sterimol/L: 16.8885 
 
 Surface and Volume Properties
  Accessible surface: 507.135  Positive charged surface: 409.916  Negative charged surface: 97.2189  Volume: 244.875
  Hydrophobic surface: 348.629  Hydrophilic surface: 158.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02271573
NCID-ZINC01624578