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PUBCHEM-ZINC00543065

 MMsINC code: MMs02701246
Type: Neutral
Formula: C14H20N2O3
SMILES:   OC(=O)C(NC(=O)NCc1ccc(cc1)C)C(C)C
InChI:   InChI=1/C14H20N2O3/c1-9(2)12(13(17)18)16-14(19)15-8-11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.325 g/mol  logS: -2.57274  SlogP: 2.16982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0680694  Sterimol/B1: 2.7457  Sterimol/B2: 3.00867  Sterimol/B3: 4.37517
  Sterimol/B4: 4.5881  Sterimol/L: 16.5432 
 
 Surface and Volume Properties
  Accessible surface: 532.635  Positive charged surface: 339.231  Negative charged surface: 193.404  Volume: 261.125
  Hydrophobic surface: 359.363  Hydrophilic surface: 173.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02701247
PUBCHEM-ZINC00543065