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ACROSORGANICS-ZINC00032314

 MMsINC code: MMs00002831
Type: Neutral
Formula: C14H11NO3
SMILES:   OC(=O)c1ccccc1C(=O)c1ccccc1N
InChI:   InChI=1/C14H11NO3/c15-12-8-4-3-7-11(12)13(16)9-5-1-2-6-10(9)14(17)18/h1-8H,15H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.246 g/mol  logS: -3.14797  SlogP: 2.198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243586  Sterimol/B1: 2.6349  Sterimol/B2: 3.95643  Sterimol/B3: 4.31127
  Sterimol/B4: 6.56387  Sterimol/L: 12.4901 
 
 Surface and Volume Properties
  Accessible surface: 435.453  Positive charged surface: 248.681  Negative charged surface: 186.772  Volume: 221
  Hydrophobic surface: 291.055  Hydrophilic surface: 144.398
 
 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


MMs00002832
ACROSORGANICS-ZINC00032314