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PUBCHEM-ZINC05376177

 MMsINC code: MMs03250420
Type: Ionized
Formula: C8H17N2O3+
SMILES:   O1CC[NH+](CC1)CC(=O)NCCO
InChI:   InChI=1/C8H16N2O3/c11-4-1-9-8(12)7-10-2-5-13-6-3-10/h11H,1-7H2,(H,9,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.235 g/mol  logS: 0.27445  SlogP: -2.99  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117697  Sterimol/B1: 2.26077  Sterimol/B2: 3.21989  Sterimol/B3: 3.55364
  Sterimol/B4: 5.08258  Sterimol/L: 12.7555 
 
 Surface and Volume Properties
  Accessible surface: 396.707  Positive charged surface: 345.049  Negative charged surface: 51.6583  Volume: 187.625
  Hydrophobic surface: 292.002  Hydrophilic surface: 104.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03250419
PUBCHEM-ZINC05376177