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PUBCHEM-ZINC05834683

 MMsINC code: MMs03407344
Type: Neutral
Formula: C13H17NO4
SMILES:   O(CCC(C)C)c1ccc(nc1)CC(=O)C(O)=O
InChI:   InChI=1/C13H17NO4/c1-9(2)5-6-18-11-4-3-10(14-8-11)7-12(15)13(16)17/h3-4,8-9H,5-7H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -2.25168  SlogP: 1.70267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394734  Sterimol/B1: 2.51242  Sterimol/B2: 3.65317  Sterimol/B3: 3.98205
  Sterimol/B4: 4.93946  Sterimol/L: 16.7347 
 
 Surface and Volume Properties
  Accessible surface: 503.589  Positive charged surface: 334.358  Negative charged surface: 169.231  Volume: 242.5
  Hydrophobic surface: 312.377  Hydrophilic surface: 191.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03407345
PUBCHEM-ZINC05834683