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AURORAFEINCHEMIE-ZINC02456124

 MMsINC code: MMs00453599
Type: Neutral
Formula: C7H7NO3
SMILES:   O(C)c1cc(ncc1)C(O)=O
InChI:   InChI=1/C7H7NO3/c1-11-5-2-3-8-6(4-5)7(9)10/h2-4H,1H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.137 g/mol  logS: -0.29944  SlogP: 0.7884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132779  Sterimol/B1: 2.37457  Sterimol/B2: 2.37553  Sterimol/B3: 2.89532
  Sterimol/B4: 4.9653  Sterimol/L: 11.6115 
 
 Surface and Volume Properties
  Accessible surface: 325.964  Positive charged surface: 223.858  Negative charged surface: 102.106  Volume: 137.125
  Hydrophobic surface: 196.663  Hydrophilic surface: 129.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00453600
AURORAFEINCHEMIE-ZINC02456124