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NCID-ZINC01583150

 MMsINC code: MMs02240048
Type: Neutral
Formula: C13H17NO2
SMILES:   OCC(NC(=O)\C=C\c1ccccc1)CC
InChI:   InChI=1/C13H17NO2/c1-2-12(10-15)14-13(16)9-8-11-6-4-3-5-7-11/h3-9,12,15H,2,10H2,1H3,(H,14,16)/b9-8+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -2.36327  SlogP: 1.5869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442035  Sterimol/B1: 2.09815  Sterimol/B2: 2.34579  Sterimol/B3: 3.91769
  Sterimol/B4: 6.16326  Sterimol/L: 14.6516 
 
 Surface and Volume Properties
  Accessible surface: 463.769  Positive charged surface: 302.17  Negative charged surface: 161.599  Volume: 229.375
  Hydrophobic surface: 366.036  Hydrophilic surface: 97.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.