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PUBCHEM-ZINC06460112

 MMsINC code: MMs03748035
Type: Ionized
Formula: C23H20ClFNO5-
SMILES:   Clc1ccc(cc1)/C(/O)=C\1/C(N(CCCCCC(=O)[O-])C(=O)C/1=O)c1ccc(F
)cc1
InChI:   InChI=1/C23H21ClFNO5/c24-16-9-5-15(6-10-16)21(29)19-20(14-7-11-17(25)12-8-14)26(23(31)22(19)30)13-3-1-2-4-18(27)28/h5-12,20,29H,1-4,13H2,(H,27,28)/p-1/b21-19-/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=66.1163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.866 g/mol  logS: -5.63539  SlogP: 3.3066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124271  Sterimol/B1: 4.1454  Sterimol/B2: 4.17488  Sterimol/B3: 5.18185
  Sterimol/B4: 7.07946  Sterimol/L: 18.0392 
 
 Surface and Volume Properties
  Accessible surface: 670.575  Positive charged surface: 339.763  Negative charged surface: 330.812  Volume: 396
  Hydrophobic surface: 453.304  Hydrophilic surface: 217.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03748028
PUBCHEM-ZINC06460112