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AURORAFEINCHEMIE-ZINC03068340

 MMsINC code: MMs00455534
Type: Neutral
Formula: C14H19NO4
SMILES:   O(CC)c1ccccc1C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C14H19NO4/c1-4-19-11-8-6-5-7-10(11)13(16)15-12(9(2)3)14(17)18/h5-9,12H,4H2,1-3H3,(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)=77.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -2.63519  SlogP: 1.9243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076802  Sterimol/B1: 1.969  Sterimol/B2: 2.60952  Sterimol/B3: 4.28394
  Sterimol/B4: 8.67869  Sterimol/L: 12.9081 
 
 Surface and Volume Properties
  Accessible surface: 502.862  Positive charged surface: 332.221  Negative charged surface: 170.642  Volume: 260.375
  Hydrophobic surface: 343.347  Hydrophilic surface: 159.515
 
 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


MMs00455535
AURORAFEINCHEMIE-ZINC03068340