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KEYORGANICS-ZINC03884406

 MMsINC code: MMs02114326
Type: Ionized
Formula: C8H8NO3-
SMILES:   O=C(CC)c1cc([nH]c1)C(=O)[O-]
InChI:   InChI=1/C8H9NO3/c1-2-7(10)5-3-6(8(11)12)9-4-5/h3-4,9H,2H2,1H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.156 g/mol  logS: -0.72491  SlogP: -0.0291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202218  Sterimol/B1: 2.37394  Sterimol/B2: 2.37814  Sterimol/B3: 3.37838
  Sterimol/B4: 3.7804  Sterimol/L: 12.3952 
 
 Surface and Volume Properties
  Accessible surface: 353.778  Positive charged surface: 184.486  Negative charged surface: 169.292  Volume: 154
  Hydrophobic surface: 152.42  Hydrophilic surface: 201.358
 
 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:


MMs02114325
KEYORGANICS-ZINC03884406