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CHEMDIV-ZINC01514700

 MMsINC code: MMs00867190
Type: Neutral
Formula: C16H21NO3
SMILES:   OC(=O)c1ccc(NC(=O)C2CCC(CC2)CC)cc1
InChI:   InChI=1/C16H21NO3/c1-2-11-3-5-12(6-4-11)15(18)17-14-9-7-13(8-10-14)16(19)20/h7-12H,2-6H2,1H3,(H,17,18)(H,19,20)/t11-,12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.348 g/mol  logS: -4.44133  SlogP: 3.5397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565231  Sterimol/B1: 2.23329  Sterimol/B2: 3.55642  Sterimol/B3: 3.77399
  Sterimol/B4: 4.85745  Sterimol/L: 17.7872 
 
 Surface and Volume Properties
  Accessible surface: 521.151  Positive charged surface: 352.572  Negative charged surface: 168.579  Volume: 274
  Hydrophobic surface: 370.482  Hydrophilic surface: 150.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00867191
CHEMDIV-ZINC01514700