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CHEMDIV-ZINC04675964

MMsINC code: MMs00941479

Type: Neutral
Formula: C16H21NO3
SMILES:   OC(=O)c1ccccc1C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C16H21NO3/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16(19)20/h3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H,17,18)(H,19,20)/t10-,11+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.8955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.348 g/mol  logS: -3.68854  SlogP: 2.9393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134298  Sterimol/B1: 2.77719  Sterimol/B2: 3.8554  Sterimol/B3: 4.94629
  Sterimol/B4: 5.9082  Sterimol/L: 13.1951 
 
 Surface and Volume Properties
  Accessible surface: 490.53  Positive charged surface: 322.094  Negative charged surface: 168.436  Volume: 274.75
  Hydrophobic surface: 357.39  Hydrophilic surface: 133.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00941480
CHEMDIV-ZINC04675964