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IBS-ZINC02264036

 MMsINC code: MMs01818360
Type: Neutral
Formula: C18H23BrNO3P
SMILES:   Brc1ccc(cc1)C(P(OC(C)C)(=O)c1ccc(N(C)C)cc1)O
InChI:   InChI=1/C18H23BrNO3P/c1-13(2)23-24(22,17-11-9-16(10-12-17)20(3)4)18(21)14-5-7-15(19)8-6-14/h5-13,18,21H,1-4H3/t18-,24-/m1/s1

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Potential Energy
Epot(MMFF94)=99.7487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.264 g/mol  logS: -4.29899  SlogP: 3.5599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891314  Sterimol/B1: 2.3442  Sterimol/B2: 3.61689  Sterimol/B3: 3.6773
  Sterimol/B4: 7.96011  Sterimol/L: 18.2902 
 
 Surface and Volume Properties
  Accessible surface: 628.473  Positive charged surface: 374.981  Negative charged surface: 253.492  Volume: 360.75
  Hydrophobic surface: 543.75  Hydrophilic surface: 84.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.