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IFLAB-ZINC05258466

 MMsINC code: MMs02087546
Type: Neutral
Formula: C18H27BrN2O3
SMILES:   Brc1ccccc1NC(=O)CC(NCC(CCCC)CC)C(O)=O
InChI:   InChI=1/C18H27BrN2O3/c1-3-5-8-13(4-2)12-20-16(18(23)24)11-17(22)21-15-10-7-6-9-14(15)19/h6-7,9-10,13,16,20H,3-5,8,11-12H2,1-2H3,(H,21,22)(H,23,24)/t13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.329 g/mol  logS: -5.11369  SlogP: 4.0369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674162  Sterimol/B1: 3.23491  Sterimol/B2: 4.74749  Sterimol/B3: 5.3467
  Sterimol/B4: 6.55986  Sterimol/L: 18.0112 
 
 Surface and Volume Properties
  Accessible surface: 663.25  Positive charged surface: 404.217  Negative charged surface: 259.033  Volume: 359.625
  Hydrophobic surface: 510.843  Hydrophilic surface: 152.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.