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CHEMBLOCK-ZINC04629678

 MMsINC code: MMs00567178
Type: Ionized
Formula: C21H22FN2O5+
SMILES:   Fc1ccc(cc1)C(=O)C1C(N(CC[NH2+]CCO)C(=O)C1=O)c1ccc(O)cc1
InChI:   InChI=1/C21H21FN2O5/c22-15-5-1-14(2-6-15)19(27)17-18(13-3-7-16(26)8-4-13)24(21(29)20(17)28)11-9-23-10-12-25/h1-8,17-18,23,25-26H,9-12H2/p+1/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.414 g/mol  logS: -3.23398  SlogP: 0.134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166583  Sterimol/B1: 3.27199  Sterimol/B2: 5.12431  Sterimol/B3: 5.59182
  Sterimol/B4: 6.53578  Sterimol/L: 17.0714 
 
 Surface and Volume Properties
  Accessible surface: 652.043  Positive charged surface: 409.125  Negative charged surface: 242.918  Volume: 366
  Hydrophobic surface: 427.211  Hydrophilic surface: 224.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00567171
CHEMBLOCK-ZINC04629678