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CHEMBLOCK-ZINC03623032

 MMsINC code: MMs00538396
Type: Ionized
Formula: C20H22NO6-
SMILES:   O(CC)c1ccc(cc1OC)C(NC(=O)COc1ccccc1)CC(=O)[O-]
InChI:   InChI=1/C20H23NO6/c1-3-26-17-10-9-14(11-18(17)25-2)16(12-20(23)24)21-19(22)13-27-15-7-5-4-6-8-15/h4-11,16H,3,12-13H2,1-2H3,(H,21,22)(H,23,24)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.397 g/mol  logS: -3.94191  SlogP: 1.5657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108808  Sterimol/B1: 2.50798  Sterimol/B2: 3.03775  Sterimol/B3: 6.1887
  Sterimol/B4: 8.79287  Sterimol/L: 19.2227 
 
 Surface and Volume Properties
  Accessible surface: 687.966  Positive charged surface: 436.576  Negative charged surface: 251.39  Volume: 357.5
  Hydrophobic surface: 518.057  Hydrophilic surface: 169.909
 
 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:


MMs00538395
CHEMBLOCK-ZINC03623032