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PUBCHEM-ZINC03609744

 MMsINC code: MMs03021549
Type: Ionized
Formula: C14H23N2O3+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)C(=O)NC
InChI:   InChI=1/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-6-4-11(5-7-13)14(18)15-3/h4-7,10,12,16-17H,8-9H2,1-3H3,(H,15,18)/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.349 g/mol  logS: -1.77582  SlogP: -0.2423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258358  Sterimol/B1: 2.17653  Sterimol/B2: 2.30478  Sterimol/B3: 4.08901
  Sterimol/B4: 5.71985  Sterimol/L: 18.7844 
 
 Surface and Volume Properties
  Accessible surface: 564.019  Positive charged surface: 420.9  Negative charged surface: 143.119  Volume: 278.5
  Hydrophobic surface: 414.771  Hydrophilic surface: 149.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03021548
PUBCHEM-ZINC03609744