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CHEMBLOCK-ZINC03090769

 MMsINC code: MMs00536182
Type: Neutral
Formula: C17H23NO3
SMILES:   OC(C#CCCC)(CNC(Cc1ccccc1)C(O)=O)C
InChI:   InChI=1/C17H23NO3/c1-3-4-8-11-17(2,21)13-18-15(16(19)20)12-14-9-6-5-7-10-14/h5-7,9-10,15,18,21H,3-4,12-13H2,1-2H3,(H,19,20)/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -3.58685  SlogP: 1.82638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107184  Sterimol/B1: 3.29936  Sterimol/B2: 5.00263  Sterimol/B3: 5.32487
  Sterimol/B4: 6.38209  Sterimol/L: 15.4817 
 
 Surface and Volume Properties
  Accessible surface: 577.71  Positive charged surface: 380.939  Negative charged surface: 196.77  Volume: 299.625
  Hydrophobic surface: 397.672  Hydrophilic surface: 180.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00536183
CHEMBLOCK-ZINC03090769