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AURORAFEINCHEMIE-ZINC03068346

 MMsINC code: MMs00455536
Type: Neutral
Formula: C13H17NO4
SMILES:   O(C)c1ccc(cc1)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C13H17NO4/c1-8(2)11(13(16)17)14-12(15)9-4-6-10(18-3)7-5-9/h4-8,11H,1-3H3,(H,14,15)(H,16,17)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -2.30798  SlogP: 1.5342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528756  Sterimol/B1: 2.68604  Sterimol/B2: 3.4721  Sterimol/B3: 3.68957
  Sterimol/B4: 4.81711  Sterimol/L: 15.0082 
 
 Surface and Volume Properties
  Accessible surface: 473.816  Positive charged surface: 314.84  Negative charged surface: 158.977  Volume: 239.75
  Hydrophobic surface: 321.466  Hydrophilic surface: 152.35
 
 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


MMs00455537
AURORAFEINCHEMIE-ZINC03068346