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IBS-ZINC00506769

 MMsINC code: MMs01742567
Type: Neutral
Formula: C14H19NO4
SMILES:   O(C(C)C)c1ccc(cc1)C(CC(=O)NC)C(O)=O
InChI:   InChI=1/C14H19NO4/c1-9(2)19-11-6-4-10(5-7-11)12(14(17)18)8-13(16)15-3/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -2.0496  SlogP: 1.7781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592314  Sterimol/B1: 1.969  Sterimol/B2: 3.38481  Sterimol/B3: 4.03566
  Sterimol/B4: 6.18114  Sterimol/L: 16.5722 
 
 Surface and Volume Properties
  Accessible surface: 517.323  Positive charged surface: 373.718  Negative charged surface: 143.605  Volume: 259.375
  Hydrophobic surface: 351.218  Hydrophilic surface: 166.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01742568
IBS-ZINC00506769