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IFLAB-ZINC05258451

 MMsINC code: MMs02087535
Type: Neutral
Formula: C16H23BrN2O3
SMILES:   Brc1ccccc1NC(=O)CC(NCCCCCC)C(O)=O
InChI:   InChI=1/C16H23BrN2O3/c1-2-3-4-7-10-18-14(16(21)22)11-15(20)19-13-9-6-5-8-12(13)17/h5-6,8-9,14,18H,2-4,7,10-11H2,1H3,(H,19,20)(H,21,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=55.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.275 g/mol  logS: -4.3967  SlogP: 3.4008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548332  Sterimol/B1: 3.57276  Sterimol/B2: 4.05195  Sterimol/B3: 4.20543
  Sterimol/B4: 9.22788  Sterimol/L: 17.1123 
 
 Surface and Volume Properties
  Accessible surface: 625.05  Positive charged surface: 382.822  Negative charged surface: 242.228  Volume: 326.5
  Hydrophobic surface: 485.649  Hydrophilic surface: 139.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.