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PUBCHEM-ZINC05160140

 MMsINC code: MMs03215886
Type: Ionized
Formula: C11H15N2O3+
SMILES:   Oc1ccc(cc1)CC([NH3+])C(=O)NC(=O)C
InChI:   InChI=1/C11H14N2O3/c1-7(14)13-11(16)10(12)6-8-2-4-9(15)5-3-8/h2-5,10,15H,6,12H2,1H3,(H,13,14,16)/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.252 g/mol  logS: -1.29217  SlogP: -0.79213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713054  Sterimol/B1: 2.46651  Sterimol/B2: 2.90043  Sterimol/B3: 3.55158
  Sterimol/B4: 5.43887  Sterimol/L: 14.7697 
 
 Surface and Volume Properties
  Accessible surface: 451.302  Positive charged surface: 285.322  Negative charged surface: 165.98  Volume: 214.875
  Hydrophobic surface: 264.644  Hydrophilic surface: 186.658
 
 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:


MMs03215885
PUBCHEM-ZINC05160140