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PUBCHEM-ZINC06437040

 MMsINC code: MMs03727399
Type: Neutral
Formula: C27H30FNO
SMILES:   FCCC\C(=C(/c1ccc(OCCN(C)C)cc1)\c1ccccc1)\c1ccccc1
InChI:   InChI=1/C27H30FNO/c1-29(2)20-21-30-25-17-15-24(16-18-25)27(23-12-7-4-8-13-23)26(14-9-19-28)22-10-5-3-6-11-22/h3-8,10-13,15-18H,9,14,19-21H2,1-2H3/b27-26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.541 g/mol  logS: -6.40179  SlogP: 6.15309  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103615  Sterimol/B1: 2.97096  Sterimol/B2: 5.3789  Sterimol/B3: 5.657
  Sterimol/B4: 8.33524  Sterimol/L: 17.8714 
 
 Surface and Volume Properties
  Accessible surface: 722.337  Positive charged surface: 511.449  Negative charged surface: 210.889  Volume: 423.25
  Hydrophobic surface: 678.157  Hydrophilic surface: 44.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03727400
PUBCHEM-ZINC06437040