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PUBCHEM-ZINC03638001

 MMsINC code: MMs03030295
Type: Neutral
Formula: C15H20N2O4
SMILES:   OC(=O)CC(NC(=O)c1ccccc1)C(=O)N(CC)CC
InChI:   InChI=1/C15H20N2O4/c1-3-17(4-2)15(21)12(10-13(18)19)16-14(20)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,16,20)(H,18,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.335 g/mol  logS: -2.12977  SlogP: 1.1281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136551  Sterimol/B1: 2.2214  Sterimol/B2: 3.72036  Sterimol/B3: 4.41243
  Sterimol/B4: 8.05401  Sterimol/L: 14.7329 
 
 Surface and Volume Properties
  Accessible surface: 530.838  Positive charged surface: 325.375  Negative charged surface: 205.463  Volume: 281.5
  Hydrophobic surface: 363.131  Hydrophilic surface: 167.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03030296
PUBCHEM-ZINC03638001