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ENAMINE-ZINC01799527

 MMsINC code: MMs01244562
Type: Neutral
Formula: C10H11NO2
SMILES:   OC(=O)c1ccccc1NCC=C
InChI:   InChI=1/C10H11NO2/c1-2-7-11-9-6-4-3-5-8(9)10(12)13/h2-6,11H,1,7H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -1.64697  SlogP: 1.9827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362117  Sterimol/B1: 2.32051  Sterimol/B2: 3.20607  Sterimol/B3: 4.80678
  Sterimol/B4: 5.03445  Sterimol/L: 12.0739 
 
 Surface and Volume Properties
  Accessible surface: 385.758  Positive charged surface: 227.271  Negative charged surface: 158.487  Volume: 177.875
  Hydrophobic surface: 233.383  Hydrophilic surface: 152.375
 
 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


MMs01244563
ENAMINE-ZINC01799527