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CHEMBRIDGE-ZINC04843108

 MMsINC code: MMs00800532
Type: Neutral
Formula: C13H17NO2
SMILES:   O(CC=C)c1cc(ccc1)C(=O)NC(C)C
InChI:   InChI=1/C13H17NO2/c1-4-8-16-12-7-5-6-11(9-12)13(15)14-10(2)3/h4-7,9-10H,1,8H2,2-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -2.73204  SlogP: 2.3896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335547  Sterimol/B1: 2.44046  Sterimol/B2: 3.97989  Sterimol/B3: 3.9934
  Sterimol/B4: 4.17807  Sterimol/L: 16.5468 
 
 Surface and Volume Properties
  Accessible surface: 484.464  Positive charged surface: 299.14  Negative charged surface: 185.323  Volume: 232.875
  Hydrophobic surface: 338.686  Hydrophilic surface: 145.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.