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BACHEM-ZINC00136391

 MMsINC code: MMs00482071
Type: Neutral
Formula: C10H11NO3
SMILES:   OC(=O)CNC(=O)Cc1ccccc1
InChI:   InChI=1/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.58832  SlogP: 0.42987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726399  Sterimol/B1: 2.27159  Sterimol/B2: 3.61743  Sterimol/B3: 3.61864
  Sterimol/B4: 3.8347  Sterimol/L: 14.3605 
 
 Surface and Volume Properties
  Accessible surface: 409.643  Positive charged surface: 250.765  Negative charged surface: 158.878  Volume: 182.75
  Hydrophobic surface: 258.188  Hydrophilic surface: 151.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00482072
BACHEM-ZINC00136391