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APOLLO-ZINC02144639

 MMsINC code: MMs00050319
Type: Neutral
Formula: C15H15BrNO4P
SMILES:   BrC(C(=O)NP(Oc1ccccc1)(Oc1ccccc1)=O)C
InChI:   InChI=1/C15H15BrNO4P/c1-12(16)15(18)17-22(19,20-13-8-4-2-5-9-13)21-14-10-6-3-7-11-14/h2-12H,1H3,(H,17,18,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=31.6866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.166 g/mol  logS: -4.72077  SlogP: 3.5018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062407  Sterimol/B1: 2.4282  Sterimol/B2: 3.09219  Sterimol/B3: 3.14808
  Sterimol/B4: 9.35417  Sterimol/L: 14.3971 
 
 Surface and Volume Properties
  Accessible surface: 547.733  Positive charged surface: 252.117  Negative charged surface: 295.616  Volume: 305.875
  Hydrophobic surface: 391.682  Hydrophilic surface: 156.051
 
 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.