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ALFAAESAR-ZINC00156339

 MMsINC code: MMs00020116
Type: Ionized
Formula: C12H8NO3-
SMILES:   O=C(N)c1c2c(ccc1)cccc2C(=O)[O-]
InChI:   InChI=1/C12H9NO3/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H,(H2,13,14)(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.2 g/mol  logS: -3.74473  SlogP: 0.3022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452893  Sterimol/B1: 2.56665  Sterimol/B2: 2.82216  Sterimol/B3: 3.18441
  Sterimol/B4: 8.00449  Sterimol/L: 10.4872 
 
 Surface and Volume Properties
  Accessible surface: 382.464  Positive charged surface: 171.777  Negative charged surface: 200.452  Volume: 191.5
  Hydrophobic surface: 230.354  Hydrophilic surface: 152.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00020115
ALFAAESAR-ZINC00156339