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IBS-ZINC03068353

 MMsINC code: MMs01870412
Type: Neutral
Formula: C16H23NO4
SMILES:   O(CCC)c1ccc(cc1)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C16H23NO4/c1-4-9-21-13-7-5-12(6-8-13)15(18)17-14(16(19)20)10-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.363 g/mol  logS: -3.66563  SlogP: 2.7045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704855  Sterimol/B1: 3.23501  Sterimol/B2: 3.51151  Sterimol/B3: 4.65615
  Sterimol/B4: 6.01039  Sterimol/L: 16.6844 
 
 Surface and Volume Properties
  Accessible surface: 577.662  Positive charged surface: 372.756  Negative charged surface: 204.906  Volume: 294.25
  Hydrophobic surface: 393.948  Hydrophilic surface: 183.714
 
 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


MMs01870413
IBS-ZINC03068353