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ENAMINE-ZINC04206637

 MMsINC code: MMs01534367
Type: Neutral
Formula: C13H14N2O4
SMILES:   O=C1N(CC(O)=O)C(=O)N(C1C)c1ccc(cc1)C
InChI:   InChI=1/C13H14N2O4/c1-8-3-5-10(6-4-8)15-9(2)12(18)14(13(15)19)7-11(16)17/h3-6,9H,7H2,1-2H3,(H,16,17)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.265 g/mol  logS: -2.54933  SlogP: 1.23672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513825  Sterimol/B1: 3.10083  Sterimol/B2: 3.18307  Sterimol/B3: 3.24166
  Sterimol/B4: 6.0393  Sterimol/L: 14.5545 
 
 Surface and Volume Properties
  Accessible surface: 469.299  Positive charged surface: 267.606  Negative charged surface: 201.693  Volume: 237.75
  Hydrophobic surface: 289.189  Hydrophilic surface: 180.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01534368
ENAMINE-ZINC04206637