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PUBCHEM-ZINC04117649

 MMsINC code: MMs03092767
Type: Neutral
Formula: C16H22N2O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)C(C)C
InChI:   InChI=1/C16H22N2O4/c1-10(2)14(16(21)22)18-15(20)13(17-11(3)19)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,17,19)(H,18,20)(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)=85.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -2.499  SlogP: 0.95917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109263  Sterimol/B1: 1.969  Sterimol/B2: 4.37973  Sterimol/B3: 6.29753
  Sterimol/B4: 6.92448  Sterimol/L: 15.3253 
 
 Surface and Volume Properties
  Accessible surface: 556.535  Positive charged surface: 345.702  Negative charged surface: 210.833  Volume: 299.125
  Hydrophobic surface: 383.861  Hydrophilic surface: 172.674
 
 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


MMs03092768
PUBCHEM-ZINC04117649