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ENAMINE-ZINC02661431

 MMsINC code: MMs01282479
Type: Neutral
Formula: C14H16N2O4
SMILES:   OC(=O)CCC(=O)Nc1ccccc1C(=O)NC1CC1
InChI:   InChI=1/C14H16N2O4/c17-12(7-8-13(18)19)16-11-4-2-1-3-10(11)14(20)15-9-5-6-9/h1-4,9H,5-8H2,(H,15,20)(H,16,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -2.04516  SlogP: 1.3821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257748  Sterimol/B1: 2.66881  Sterimol/B2: 2.86679  Sterimol/B3: 2.9339
  Sterimol/B4: 8.03401  Sterimol/L: 15.8503 
 
 Surface and Volume Properties
  Accessible surface: 526.077  Positive charged surface: 327.691  Negative charged surface: 198.386  Volume: 259.375
  Hydrophobic surface: 319.901  Hydrophilic surface: 206.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01282480
ENAMINE-ZINC02661431