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NCID-ZINC00400031

 MMsINC code: MMs02216218
Type: Neutral
Formula: C10H12BrNO2
SMILES:   Brc1ccc(OC(C(=O)N)(C)C)cc1
InChI:   InChI=1/C10H12BrNO2/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H2,12,13)

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Potential Energy
Epot(MMFF94)=89.5399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.115 g/mol  logS: -3.45863  SlogP: 2.0918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136496  Sterimol/B1: 2.15546  Sterimol/B2: 3.76168  Sterimol/B3: 3.98849
  Sterimol/B4: 4.96567  Sterimol/L: 12.3487 
 
 Surface and Volume Properties
  Accessible surface: 413.312  Positive charged surface: 196.653  Negative charged surface: 216.659  Volume: 203.125
  Hydrophobic surface: 293.126  Hydrophilic surface: 120.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.