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NCID-ZINC01764160

 MMsINC code: MMs02368849
Type: Ionized
Formula: C11H19N2O3+
SMILES:   O=C1N(CC(=O)C([NH3+])CC(C)C)C(=O)CC1
InChI:   InChI=1/C11H18N2O3/c1-7(2)5-8(12)9(14)6-13-10(15)3-4-11(13)16/h7-8H,3-6,12H2,1-2H3/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.60476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -1.51485  SlogP: -0.6389  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114625  Sterimol/B1: 2.72042  Sterimol/B2: 3.59268  Sterimol/B3: 3.77476
  Sterimol/B4: 4.78968  Sterimol/L: 13.9146 
 
 Surface and Volume Properties
  Accessible surface: 457.358  Positive charged surface: 315.783  Negative charged surface: 141.575  Volume: 228.125
  Hydrophobic surface: 258.192  Hydrophilic surface: 199.166
 
 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:


MMs02368848
NCID-ZINC01764160