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CHEMBLOCK-ZINC04689360

 MMsINC code: MMs00569324
Type: Neutral
Formula: C17H19NO4
SMILES:   OC(=O)C1N(CCC1)C(=O)c1ccc(cc1)C#CC(O)(C)C
InChI:   InChI=1/C17H19NO4/c1-17(2,22)10-9-12-5-7-13(8-6-12)15(19)18-11-3-4-14(18)16(20)21/h5-8,14,22H,3-4,11H2,1-2H3,(H,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -3.32692  SlogP: 1.49821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433426  Sterimol/B1: 2.92817  Sterimol/B2: 2.9717  Sterimol/B3: 3.95034
  Sterimol/B4: 5.76474  Sterimol/L: 17.2422 
 
 Surface and Volume Properties
  Accessible surface: 568.121  Positive charged surface: 356.068  Negative charged surface: 212.053  Volume: 294
  Hydrophobic surface: 373.584  Hydrophilic surface: 194.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00569325
CHEMBLOCK-ZINC04689360