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APOLLO-ZINC03126126

 MMsINC code: MMs00055882
Type: Neutral
Formula: C11H13BrClO4P
SMILES:   Brc1ccc(cc1)/C(/Cl)=C/C(P(OC)(OC)=O)O
InChI:   InChI=1/C11H13BrClO4P/c1-16-18(15,17-2)11(14)7-10(13)8-3-5-9(12)6-4-8/h3-7,11,14H,1-2H3/b10-7-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=75.3377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.552 g/mol  logS: -3.48451  SlogP: 2.7629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108497  Sterimol/B1: 2.31646  Sterimol/B2: 4.15994  Sterimol/B3: 4.27483
  Sterimol/B4: 6.84187  Sterimol/L: 16.2557 
 
 Surface and Volume Properties
  Accessible surface: 517.996  Positive charged surface: 260.089  Negative charged surface: 257.907  Volume: 267.875
  Hydrophobic surface: 435.005  Hydrophilic surface: 82.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.