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NCID-ZINC01729181

 MMsINC code: MMs02352314
Type: Neutral
Formula: C10H11NO2
SMILES:   O(C(=O)c1ccccc1N)CC=C
InChI:   InChI=1/C10H11NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -1.98372  SlogP: 1.6116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195021  Sterimol/B1: 2.20634  Sterimol/B2: 2.94046  Sterimol/B3: 4.11989
  Sterimol/B4: 4.53554  Sterimol/L: 13.1475 
 
 Surface and Volume Properties
  Accessible surface: 395.048  Positive charged surface: 239.509  Negative charged surface: 155.539  Volume: 179.125
  Hydrophobic surface: 252.327  Hydrophilic surface: 142.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.