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NCID-ZINC01747093

 MMsINC code: MMs02361053
Type: Neutral
Formula: C10H11NO2
SMILES:   O=C(\C(=C(/O)\N)\C)c1ccccc1
InChI:   InChI=1/C10H11NO2/c1-7(10(11)13)9(12)8-5-3-2-4-6-8/h2-6,13H,11H2,1H3/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -1.63396  SlogP: 1.6175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151138  Sterimol/B1: 2.22139  Sterimol/B2: 2.40143  Sterimol/B3: 4.13613
  Sterimol/B4: 5.0014  Sterimol/L: 11.4812 
 
 Surface and Volume Properties
  Accessible surface: 376.678  Positive charged surface: 220.859  Negative charged surface: 155.819  Volume: 174.125
  Hydrophobic surface: 256.641  Hydrophilic surface: 120.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02361054
NCID-ZINC01747093


MMs02361055
NCID-ZINC01747093


MMs02361056
NCID-ZINC01747093


MMs02361057
NCID-ZINC01747093