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CHEMBLOCK-ZINC04687180

 MMsINC code: MMs00569186
Type: Neutral
Formula: C21H27NO4
SMILES:   OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NC(CCCC)C(O)=O
InChI:   InChI=1/C21H27NO4/c1-2-3-7-18(20(24)25)22-19(23)17-10-8-16(9-11-17)12-15-21(26)13-5-4-6-14-21/h8-11,18,26H,2-7,13-14H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.45 g/mol  logS: -5.25667  SlogP: 3.10651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644055  Sterimol/B1: 2.28977  Sterimol/B2: 3.65206  Sterimol/B3: 4.85961
  Sterimol/B4: 8.57943  Sterimol/L: 17.8339 
 
 Surface and Volume Properties
  Accessible surface: 674.292  Positive charged surface: 443.69  Negative charged surface: 230.601  Volume: 357.375
  Hydrophobic surface: 486.884  Hydrophilic surface: 187.408
 
 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


MMs00569187
CHEMBLOCK-ZINC04687180