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CHEMBLOCK-ZINC03623487

 MMsINC code: MMs00538482
Type: Ionized
Formula: C21H24NO6-
SMILES:   O(CC(=O)NC(CC(=O)[O-])c1ccc(OCCC)cc1)c1ccccc1OC
InChI:   InChI=1/C21H25NO6/c1-3-12-27-16-10-8-15(9-11-16)17(13-21(24)25)22-20(23)14-28-19-7-5-4-6-18(19)26-2/h4-11,17H,3,12-14H2,1-2H3,(H,22,23)(H,24,25)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.424 g/mol  logS: -4.14368  SlogP: 1.9558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394064  Sterimol/B1: 3.51251  Sterimol/B2: 3.64515  Sterimol/B3: 4.64944
  Sterimol/B4: 8.33004  Sterimol/L: 21.0647 
 
 Surface and Volume Properties
  Accessible surface: 717.256  Positive charged surface: 461.29  Negative charged surface: 255.966  Volume: 374.625
  Hydrophobic surface: 549.305  Hydrophilic surface: 167.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00538481
CHEMBLOCK-ZINC03623487