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ACDBLOCKS-ZINC04234476

 MMsINC code: MMs00001955
Type: Ionized
Formula: C12H10NO3-
SMILES:   o1nc(-c2cc(ccc2)C)c(C(=O)[O-])c1C
InChI:   InChI=1/C12H11NO3/c1-7-4-3-5-9(6-7)11-10(12(14)15)8(2)16-13-11/h3-6H,1-2H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.216 g/mol  logS: -3.44357  SlogP: 1.32194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445074  Sterimol/B1: 2.49569  Sterimol/B2: 3.03208  Sterimol/B3: 3.2239
  Sterimol/B4: 5.73173  Sterimol/L: 12.9272 
 
 Surface and Volume Properties
  Accessible surface: 414.542  Positive charged surface: 202.2  Negative charged surface: 212.342  Volume: 203.75
  Hydrophobic surface: 310.743  Hydrophilic surface: 103.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00001954
ACDBLOCKS-ZINC04234476