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APOLLO-ZINC00128272

 MMsINC code: MMs00043226
Type: Neutral
Formula: C14H19NO4
SMILES:   O(C(C)C)c1ccc(cc1)CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C14H19NO4/c1-9(2)19-12-6-4-11(5-7-12)8-13(14(17)18)15-10(3)16/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -2.30048  SlogP: 1.60557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901637  Sterimol/B1: 2.5099  Sterimol/B2: 4.29198  Sterimol/B3: 4.57875
  Sterimol/B4: 4.97815  Sterimol/L: 14.5244 
 
 Surface and Volume Properties
  Accessible surface: 521.4  Positive charged surface: 323.344  Negative charged surface: 198.056  Volume: 260.25
  Hydrophobic surface: 347.096  Hydrophilic surface: 174.304
 
 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


MMs00043227
APOLLO-ZINC00128272