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PEPTECH-ZINC02385932

 MMsINC code: MMs02616403
Type: Neutral
Formula: C25H22FNO4
SMILES:   Fc1ccccc1CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C25H22FNO4/c26-23-12-6-1-7-16(23)13-17(14-24(28)29)27-25(30)31-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h1-12,17,22H,13-15H2,(H,27,30)(H,28,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.452 g/mol  logS: -6.09475  SlogP: 4.75017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104  Sterimol/B1: 3.08459  Sterimol/B2: 4.09785  Sterimol/B3: 4.1761
  Sterimol/B4: 8.78618  Sterimol/L: 15.8908 
 
 Surface and Volume Properties
  Accessible surface: 693.781  Positive charged surface: 380.268  Negative charged surface: 304.033  Volume: 393.25
  Hydrophobic surface: 575.827  Hydrophilic surface: 117.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02616404
PEPTECH-ZINC02385932