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KEYORGANICS-ZINC04014650

 MMsINC code: MMs02116248
Type: Neutral
Formula: C18H14F3NO3
SMILES:   FC(F)(F)c1ccc(cc1)C(N1Cc2c(cccc2)C1=O)CC(O)=O
InChI:   InChI=1/C18H14F3NO3/c19-18(20,21)13-7-5-11(6-8-13)15(9-16(23)24)22-10-12-3-1-2-4-14(12)17(22)25/h1-8,15H,9-10H2,(H,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.308 g/mol  logS: -4.24963  SlogP: 4.5506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166305  Sterimol/B1: 2.46561  Sterimol/B2: 3.16742  Sterimol/B3: 5.03635
  Sterimol/B4: 8.38531  Sterimol/L: 14.4921 
 
 Surface and Volume Properties
  Accessible surface: 546.81  Positive charged surface: 245.331  Negative charged surface: 301.48  Volume: 295.75
  Hydrophobic surface: 325.282  Hydrophilic surface: 221.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02116249
KEYORGANICS-ZINC04014650