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NANOSIN-ZINC04425290

 MMsINC code: MMs02206903
Type: Neutral
Formula: C15H20BrNO6
SMILES:   Brc1ccccc1COC1OC(CO)C(O)C(O)C1NC(=O)C
InChI:   InChI=1/C15H20BrNO6/c1-8(19)17-12-14(21)13(20)11(6-18)23-15(12)22-7-9-4-2-3-5-10(9)16/h2-5,11-15,18,20-21H,6-7H2,1H3,(H,17,19)/t11-,12-,13-,14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=85.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.23 g/mol  logS: -2.33599  SlogP: 0.1758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722835  Sterimol/B1: 2.3762  Sterimol/B2: 3.4802  Sterimol/B3: 3.67881
  Sterimol/B4: 10.0227  Sterimol/L: 14.6532 
 
 Surface and Volume Properties
  Accessible surface: 582.775  Positive charged surface: 338.587  Negative charged surface: 244.188  Volume: 313.75
  Hydrophobic surface: 412.16  Hydrophilic surface: 170.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.