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PUBCHEM-ZINC00135316

 MMsINC code: MMs02634946
Type: Neutral
Formula: C10H12N2O3
SMILES:   OC(=O)c1ccc(NC(=O)NCC)cc1
InChI:   InChI=1/C10H12N2O3/c1-2-11-10(15)12-8-5-3-7(4-6-8)9(13)14/h3-6H,2H2,1H3,(H,13,14)(H2,11,12,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -1.7248  SlogP: 1.5262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165249  Sterimol/B1: 2.56292  Sterimol/B2: 2.91134  Sterimol/B3: 3.33581
  Sterimol/B4: 4.30041  Sterimol/L: 15.0312 
 
 Surface and Volume Properties
  Accessible surface: 433.157  Positive charged surface: 281.537  Negative charged surface: 151.62  Volume: 195
  Hydrophobic surface: 246.169  Hydrophilic surface: 186.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02634947
PUBCHEM-ZINC00135316