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AURORAFEINCHEMIE-ZINC05180382

 MMsINC code: MMs00472682
Type: Neutral
Formula: C16H22N2O3
SMILES:   OC(=O)C(NC(=O)N1CCCCCC1)Cc1ccccc1
InChI:   InChI=1/C16H22N2O3/c19-15(20)14(12-13-8-4-3-5-9-13)17-16(21)18-10-6-1-2-7-11-18/h3-5,8-9,14H,1-2,6-7,10-12H2,(H,17,21)(H,19,20)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -2.27947  SlogP: 2.26787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152721  Sterimol/B1: 2.43613  Sterimol/B2: 3.78069  Sterimol/B3: 4.28701
  Sterimol/B4: 8.63666  Sterimol/L: 13.7648 
 
 Surface and Volume Properties
  Accessible surface: 519.569  Positive charged surface: 346.487  Negative charged surface: 173.082  Volume: 289
  Hydrophobic surface: 415.277  Hydrophilic surface: 104.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00472683
AURORAFEINCHEMIE-ZINC05180382