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AURORAFEINCHEMIE-ZINC03999642

 MMsINC code: MMs00460178
Type: Neutral
Formula: C14H19BrN2O5
SMILES:   Brc1ccc(NC2OC(CO)C(O)C(O)C2NC(=O)C)cc1
InChI:   InChI=1/C14H19BrN2O5/c1-7(19)16-11-13(21)12(20)10(6-18)22-14(11)17-9-4-2-8(15)3-5-9/h2-5,10-14,17-18,20-21H,6H2,1H3,(H,16,19)/t10-,11-,12-,13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=88.0092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.219 g/mol  logS: -2.01625  SlogP: -0.1953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12095  Sterimol/B1: 2.33002  Sterimol/B2: 3.4957  Sterimol/B3: 3.70386
  Sterimol/B4: 9.60837  Sterimol/L: 14.2176 
 
 Surface and Volume Properties
  Accessible surface: 566.092  Positive charged surface: 319.335  Negative charged surface: 246.757  Volume: 299
  Hydrophobic surface: 387.16  Hydrophilic surface: 178.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.