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ENAMINE-ZINC03068349

 MMsINC code: MMs01289506
Type: Ionized
Formula: C14H18NO4-
SMILES:   O(CC)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C14H19NO4/c1-4-19-11-7-5-10(6-8-11)13(16)15-12(9(2)3)14(17)18/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.301 g/mol  logS: -2.89564  SlogP: 0.5896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755366  Sterimol/B1: 3.29687  Sterimol/B2: 3.57588  Sterimol/B3: 4.47866
  Sterimol/B4: 5.11012  Sterimol/L: 15.3346 
 
 Surface and Volume Properties
  Accessible surface: 515.085  Positive charged surface: 309.388  Negative charged surface: 205.697  Volume: 261
  Hydrophobic surface: 345.509  Hydrophilic surface: 169.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs01289505
ENAMINE-ZINC03068349