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PUBCHEM-ZINC02758403

 MMsINC code: MMs02917921
Type: Neutral
Formula: C15H16N2O4
SMILES:   OC(=O)C1CC=CCC1C(=O)NNC(=O)c1ccccc1
InChI:   InChI=1/C15H16N2O4/c18-13(10-6-2-1-3-7-10)16-17-14(19)11-8-4-5-9-12(11)15(20)21/h1-7,11-12H,8-9H2,(H,16,18)(H,17,19)(H,20,21)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.303 g/mol  logS: -1.7428  SlogP: 1.1146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089575  Sterimol/B1: 3.12241  Sterimol/B2: 3.66954  Sterimol/B3: 4.24831
  Sterimol/B4: 5.58846  Sterimol/L: 14.4166 
 
 Surface and Volume Properties
  Accessible surface: 513.366  Positive charged surface: 306.858  Negative charged surface: 206.508  Volume: 264
  Hydrophobic surface: 336.895  Hydrophilic surface: 176.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02917922
PUBCHEM-ZINC02758403