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NCID-ZINC01572316

 MMsINC code: MMs02232105
Type: Neutral
Formula: C13H9NO3
SMILES:   OC(=O)c1ccccc1C(=O)c1ncccc1
InChI:   InChI=1/C13H9NO3/c15-12(11-7-3-4-8-14-11)9-5-1-2-6-10(9)13(16)17/h1-8H,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.219 g/mol  logS: -2.32187  SlogP: 2.0108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175789  Sterimol/B1: 2.51527  Sterimol/B2: 3.97822  Sterimol/B3: 4.41807
  Sterimol/B4: 6.87796  Sterimol/L: 12.3647 
 
 Surface and Volume Properties
  Accessible surface: 426.851  Positive charged surface: 244.893  Negative charged surface: 181.958  Volume: 207.25
  Hydrophobic surface: 313.459  Hydrophilic surface: 113.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02232106
NCID-ZINC01572316