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CHEMDIV-ZINC04172027

 MMsINC code: MMs00930630
Type: Neutral
Formula: C17H18BrNO3
SMILES:   Brc1ccc(cc1)C1c2c(noc2C)CC(O)(C)C1C(=O)C
InChI:   InChI=1/C17H18BrNO3/c1-9(20)16-15(11-4-6-12(18)7-5-11)14-10(2)22-19-13(14)8-17(16,3)21/h4-7,15-16,21H,8H2,1-3H3/t15-,16+,17+/m1/s1

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Potential Energy
Epot(MMFF94)=86.0589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.239 g/mol  logS: -3.66915  SlogP: 3.38969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227635  Sterimol/B1: 2.67656  Sterimol/B2: 3.16586  Sterimol/B3: 4.48424
  Sterimol/B4: 8.15827  Sterimol/L: 13.4289 
 
 Surface and Volume Properties
  Accessible surface: 524.227  Positive charged surface: 265.658  Negative charged surface: 258.569  Volume: 303.5
  Hydrophobic surface: 431.729  Hydrophilic surface: 92.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.