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IBS-ZINC02237737

 MMsINC code: MMs01812304
Type: Neutral
Formula: C14H19NO4
SMILES:   O(CCC(C)C)CC(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C14H19NO4/c1-10(2)6-7-19-9-13(16)15-12-5-3-4-11(8-12)14(17)18/h3-5,8,10H,6-7,9H2,1-2H3,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -3.25843  SlogP: 2.386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306302  Sterimol/B1: 2.55641  Sterimol/B2: 3.87139  Sterimol/B3: 4.07695
  Sterimol/B4: 5.53566  Sterimol/L: 16.9584 
 
 Surface and Volume Properties
  Accessible surface: 542.411  Positive charged surface: 363.898  Negative charged surface: 178.513  Volume: 261
  Hydrophobic surface: 350.593  Hydrophilic surface: 191.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01812305
IBS-ZINC02237737