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PUBCHEM-ZINC05817126

 MMsINC code: MMs03396257
Type: Neutral
Formula: C16H20N2O4
SMILES:   OC(=O)C1N(CCC1)C(=O)CC(NC(=O)C)c1ccccc1
InChI:   InChI=1/C16H20N2O4/c1-11(19)17-13(12-6-3-2-4-7-12)10-15(20)18-9-5-8-14(18)16(21)22/h2-4,6-7,13-14H,5,8-10H2,1H3,(H,17,19)(H,21,22)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -2.03509  SlogP: 1.425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935234  Sterimol/B1: 2.21685  Sterimol/B2: 3.66204  Sterimol/B3: 3.94835
  Sterimol/B4: 8.29034  Sterimol/L: 14.363 
 
 Surface and Volume Properties
  Accessible surface: 544.562  Positive charged surface: 355.717  Negative charged surface: 188.845  Volume: 289.875
  Hydrophobic surface: 413.138  Hydrophilic surface: 131.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03396258
PUBCHEM-ZINC05817126