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PUBCHEM-ZINC00284547

 MMsINC code: MMs02650378
Type: Neutral
Formula: C10H12N2O3
SMILES:   OC(=O)CC(NC(=O)N)c1ccccc1
InChI:   InChI=1/C10H12N2O3/c11-10(15)12-8(6-9(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.96732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -1.35598  SlogP: 0.9662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207098  Sterimol/B1: 3.41264  Sterimol/B2: 3.82191  Sterimol/B3: 4.17584
  Sterimol/B4: 5.50564  Sterimol/L: 11.8212 
 
 Surface and Volume Properties
  Accessible surface: 411.287  Positive charged surface: 249.871  Negative charged surface: 161.416  Volume: 194.125
  Hydrophobic surface: 208.533  Hydrophilic surface: 202.754
 
 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


MMs02650379
PUBCHEM-ZINC00284547