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NCID-ZINC04642975

 MMsINC code: MMs02392443
Type: Ionized
Formula: C5H11N2O2+
SMILES:   OC(=O)N1CC[NH2+]CC1
InChI:   InChI=1/C5H10N2O2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.161758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.155 g/mol  logS: 0.787  SlogP: -1.4566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176833  Sterimol/B1: 2.56147  Sterimol/B2: 2.57674  Sterimol/B3: 3.42679
  Sterimol/B4: 4.88664  Sterimol/L: 9.16561 
 
 Surface and Volume Properties
  Accessible surface: 299.873  Positive charged surface: 253.554  Negative charged surface: 46.3195  Volume: 124.75
  Hydrophobic surface: 151.251  Hydrophilic surface: 148.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02392442
NCID-ZINC04642975