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ENAMINE-ZINC04919117

 MMsINC code: MMs01564100
Type: Neutral
Formula: C19H24BrNO4
SMILES:   BrC12CC3(CC(C1)CC(C3)C2)C(OC(C(=O)NCc1occc1)C)=O
InChI:   InChI=1/C19H24BrNO4/c1-12(16(22)21-10-15-3-2-4-24-15)25-17(23)18-6-13-5-14(7-18)9-19(20,8-13)11-18/h2-4,12-14H,5-11H2,1H3,(H,21,22)/t12-,13-,14+,18+,19-/m1/s1

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Potential Energy
Epot(MMFF94)=60.3655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.308 g/mol  logS: -4.86578  SlogP: 4.2477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658621  Sterimol/B1: 2.15068  Sterimol/B2: 3.50962  Sterimol/B3: 4.18909
  Sterimol/B4: 7.98298  Sterimol/L: 18.0545 
 
 Surface and Volume Properties
  Accessible surface: 623.982  Positive charged surface: 361.506  Negative charged surface: 262.476  Volume: 348.5
  Hydrophobic surface: 445.945  Hydrophilic surface: 178.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.