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AURORAFEINCHEMIE-ZINC04090588

 MMsINC code: MMs00468586
Type: Neutral
Formula: C13H17NO4
SMILES:   OC(C(NC(=O)CCC)C(O)=O)c1ccccc1
InChI:   InChI=1/C13H17NO4/c1-2-6-10(15)14-11(13(17)18)12(16)9-7-4-3-5-8-9/h3-5,7-8,11-12,16H,2,6H2,1H3,(H,14,15)(H,17,18)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -2.04866  SlogP: 1.185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129223  Sterimol/B1: 3.22504  Sterimol/B2: 3.62607  Sterimol/B3: 4.31895
  Sterimol/B4: 7.37616  Sterimol/L: 12.7798 
 
 Surface and Volume Properties
  Accessible surface: 483.753  Positive charged surface: 293.345  Negative charged surface: 190.408  Volume: 241.75
  Hydrophobic surface: 312.855  Hydrophilic surface: 170.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00468587
AURORAFEINCHEMIE-ZINC04090588