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PUBCHEM-ZINC02758402

 MMsINC code: MMs02917919
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1344 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: 0.0275724  Sterimol/B1: 2.80267  Sterimol/B2: 3.23284  Sterimol/B3: 4.70802
  Sterimol/B4: 5.0076  Sterimol/L: 16.3824 
 
 Surface and Volume Properties
  Accessible surface: 517.863  Positive charged surface: 295.843  Negative charged surface: 222.021  Volume: 264.75
  Hydrophobic surface: 330.502  Hydrophilic surface: 187.361
 
 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


MMs02917920
PUBCHEM-ZINC02758402