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CHEMBLOCK-ZINC04770928

 MMsINC code: MMs00578436
Type: Neutral
Formula: C17H18N2O3
SMILES:   o1nc(cc1-c1cc(OC)ccc1)C(=O)NC(CC)(C#C)C
InChI:   InChI=1/C17H18N2O3/c1-5-17(3,6-2)18-16(20)14-11-15(22-19-14)12-8-7-9-13(10-12)21-4/h1,7-11H,6H2,2-4H3,(H,18,20)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.342 g/mol  logS: -4.55068  SlogP: 2.88191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287603  Sterimol/B1: 2.71842  Sterimol/B2: 3.71911  Sterimol/B3: 4.14834
  Sterimol/B4: 5.09718  Sterimol/L: 18.6712 
 
 Surface and Volume Properties
  Accessible surface: 568.293  Positive charged surface: 337.782  Negative charged surface: 230.51  Volume: 294.125
  Hydrophobic surface: 454.347  Hydrophilic surface: 113.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.