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CHEMBLOCK-ZINC04694026

 MMsINC code: MMs00570038
Type: Neutral
Formula: C23H23NO4
SMILES:   OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NC(C(O)=O)c1ccccc1
InChI:   InChI=1/C23H23NO4/c25-21(24-20(22(26)27)18-7-3-1-4-8-18)19-11-9-17(10-12-19)13-16-23(28)14-5-2-6-15-23/h1,3-4,7-12,20,28H,2,5-6,14-15H2,(H,24,25)(H,26,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.44 g/mol  logS: -5.46515  SlogP: 3.38451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533992  Sterimol/B1: 2.55198  Sterimol/B2: 3.50421  Sterimol/B3: 4.8513
  Sterimol/B4: 7.40488  Sterimol/L: 18.883 
 
 Surface and Volume Properties
  Accessible surface: 681.34  Positive charged surface: 400.312  Negative charged surface: 281.028  Volume: 368.75
  Hydrophobic surface: 518.068  Hydrophilic surface: 163.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00570039
CHEMBLOCK-ZINC04694026