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NCID-ZINC01726538

 MMsINC code: MMs02350250
Type: Neutral
Formula: C10H11NO3
SMILES:   O(C)c1cc(N)ccc1\C=C\C(O)=O
InChI:   InChI=1/C10H11NO3/c1-14-9-6-8(11)4-2-7(9)3-5-10(12)13/h2-6H,11H2,1H3,(H,12,13)/b5-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.63136  SlogP: 1.3752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00788668  Sterimol/B1: 2.3728  Sterimol/B2: 2.37631  Sterimol/B3: 2.54193
  Sterimol/B4: 7.46311  Sterimol/L: 12.8738 
 
 Surface and Volume Properties
  Accessible surface: 403.241  Positive charged surface: 262.776  Negative charged surface: 140.465  Volume: 183.625
  Hydrophobic surface: 236.583  Hydrophilic surface: 166.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02350251
NCID-ZINC01726538