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PUBCHEM-ZINC05940004

 MMsINC code: MMs03453767
Type: Ionized
Formula: C12H10NO3-
SMILES:   OC(Cc1nc2c(cc1)cccc2)C(=O)[O-]
InChI:   InChI=1/C12H11NO3/c14-11(12(15)16)7-9-6-5-8-3-1-2-4-10(8)13-9/h1-6,11,14H,7H2,(H,15,16)/p-1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.216 g/mol  logS: -2.21512  SlogP: -0.11193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370528  Sterimol/B1: 2.60931  Sterimol/B2: 3.32825  Sterimol/B3: 4.14229
  Sterimol/B4: 4.26173  Sterimol/L: 13.8917 
 
 Surface and Volume Properties
  Accessible surface: 413.585  Positive charged surface: 214.255  Negative charged surface: 193.87  Volume: 199.75
  Hydrophobic surface: 280.457  Hydrophilic surface: 133.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03453766
PUBCHEM-ZINC05940004