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IBS-ZINC01305777

 MMsINC code: MMs01766821
Type: Neutral
Formula: C21H16FO2P
SMILES:   P(=O)(C(O)c1ccc(F)cc1)(C#Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C21H16FO2P/c22-19-13-11-18(12-14-19)21(23)25(24,20-9-5-2-6-10-20)16-15-17-7-3-1-4-8-17/h1-14,21,23H/t21-,25+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.329 g/mol  logS: -5.41929  SlogP: 3.53971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644976  Sterimol/B1: 3.56694  Sterimol/B2: 3.93605  Sterimol/B3: 4.37457
  Sterimol/B4: 6.5812  Sterimol/L: 17.53 
 
 Surface and Volume Properties
  Accessible surface: 602.714  Positive charged surface: 295.658  Negative charged surface: 307.055  Volume: 332.875
  Hydrophobic surface: 540.556  Hydrophilic surface: 62.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.