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IBS-ZINC02380825

MMsINC code: MMs01847978

Type: Neutral
Formula: C21H19ClFNO3
SMILES:   Clc1c2OCN(Cc2c2OC(=O)C(C)=C(c2c1)C)CCc1cc(F)ccc1
InChI:   InChI=1/C21H19ClFNO3/c1-12-13(2)21(25)27-19-16(12)9-18(22)20-17(19)10-24(11-26-20)7-6-14-4-3-5-15(23)8-14/h3-5,8-9H,6-7,10-11H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.3191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.838 g/mol  logS: -5.75316  SlogP: 4.85247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301063  Sterimol/B1: 3.32302  Sterimol/B2: 3.76041  Sterimol/B3: 5.67538
  Sterimol/B4: 5.80281  Sterimol/L: 18.2804 
 
 Surface and Volume Properties
  Accessible surface: 619.971  Positive charged surface: 340.967  Negative charged surface: 279.005  Volume: 347
  Hydrophobic surface: 545.146  Hydrophilic surface: 74.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.