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AURORAFEINCHEMIE-ZINC00001877

 MMsINC code: MMs00445485
Type: Ionized
Formula: C16H10NO3-
SMILES:   Oc1c(nc2c(cccc2)c1C(=O)[O-])-c1ccccc1
InChI:   InChI=1/C16H11NO3/c18-15-13(16(19)20)11-8-4-5-9-12(11)17-14(15)10-6-2-1-3-7-10/h1-9,18H,(H,19,20)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.26 g/mol  logS: -4.2365  SlogP: 1.9709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276552  Sterimol/B1: 2.73757  Sterimol/B2: 2.78144  Sterimol/B3: 4.053
  Sterimol/B4: 6.15823  Sterimol/L: 14.263 
 
 Surface and Volume Properties
  Accessible surface: 463.971  Positive charged surface: 223.922  Negative charged surface: 230.043  Volume: 240.5
  Hydrophobic surface: 350.539  Hydrophilic surface: 113.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00445484
AURORAFEINCHEMIE-ZINC00001877