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PEPTECH-ZINC02506648

 MMsINC code: MMs02616580
Type: Neutral
Formula: C25H22BrNO4
SMILES:   Brc1ccccc1CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C25H22BrNO4/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)=82.6831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.358 g/mol  logS: -6.89016  SlogP: 5.37357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874773  Sterimol/B1: 2.99916  Sterimol/B2: 3.2425  Sterimol/B3: 5.50068
  Sterimol/B4: 9.74897  Sterimol/L: 15.0458 
 
 Surface and Volume Properties
  Accessible surface: 693.549  Positive charged surface: 363.377  Negative charged surface: 320.81  Volume: 416.5
  Hydrophobic surface: 588.409  Hydrophilic surface: 105.14
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02616581
PEPTECH-ZINC02506648