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PUBCHEM-ZINC04192708

 MMsINC code: MMs03098058
Type: Neutral
Formula: C16H24N2O4
SMILES:   O(CCCNC(CC(=O)Nc1cc(ccc1C)C)C(O)=O)C
InChI:   InChI=1/C16H24N2O4/c1-11-5-6-12(2)13(9-11)18-15(19)10-14(16(20)21)17-7-4-8-22-3/h5-6,9,14,17H,4,7-8,10H2,1-3H3,(H,18,19)(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.378 g/mol  logS: -2.21047  SlogP: 1.71134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292166  Sterimol/B1: 2.28152  Sterimol/B2: 2.79472  Sterimol/B3: 3.02879
  Sterimol/B4: 10.6532  Sterimol/L: 16.3837 
 
 Surface and Volume Properties
  Accessible surface: 602.696  Positive charged surface: 436.442  Negative charged surface: 166.253  Volume: 308.75
  Hydrophobic surface: 472.26  Hydrophilic surface: 130.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.