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CHEMBLOCK-ZINC03624344

 MMsINC code: MMs00538676
Type: Ionized
Formula: C21H24NO6-
SMILES:   O(C)c1cc(ccc1OC)C(=O)NC(CC(=O)[O-])c1ccc(OCCC)cc1
InChI:   InChI=1/C21H25NO6/c1-4-11-28-16-8-5-14(6-9-16)17(13-20(23)24)22-21(25)15-7-10-18(26-2)19(12-15)27-3/h5-10,12,17H,4,11,13H2,1-3H3,(H,22,25)(H,23,24)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.424 g/mol  logS: -4.11724  SlogP: 2.1992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113684  Sterimol/B1: 2.60469  Sterimol/B2: 4.08494  Sterimol/B3: 5.21385
  Sterimol/B4: 8.93704  Sterimol/L: 19.1283 
 
 Surface and Volume Properties
  Accessible surface: 703.864  Positive charged surface: 474.811  Negative charged surface: 229.053  Volume: 373.625
  Hydrophobic surface: 540.12  Hydrophilic surface: 163.744
 
 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:


MMs00538675
CHEMBLOCK-ZINC03624344