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CHEMBLOCK-ZINC04687180

 MMsINC code: MMs00569187
Type: Ionized
Formula: C21H26NO4-
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)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.442 g/mol  logS: -5.51712  SlogP: 1.77181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712393  Sterimol/B1: 2.07105  Sterimol/B2: 3.71817  Sterimol/B3: 5.17306
  Sterimol/B4: 8.45475  Sterimol/L: 18.2177 
 
 Surface and Volume Properties
  Accessible surface: 673.597  Positive charged surface: 434.183  Negative charged surface: 239.413  Volume: 360.625
  Hydrophobic surface: 493.178  Hydrophilic surface: 180.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00569186
CHEMBLOCK-ZINC04687180