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ENAMINE-ZINC03123428

 MMsINC code: MMs01290769
Type: Neutral
Formula: C13H13BrNO2P
SMILES:   Brc1ccccc1NP(Oc1ccccc1)(=O)C
InChI:   InChI=1/C13H13BrNO2P/c1-18(16,17-11-7-3-2-4-8-11)15-13-10-6-5-9-12(13)14/h2-10H,1H3,(H,15,16)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=58.2336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.13 g/mol  logS: -3.67044  SlogP: 3.6927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961398  Sterimol/B1: 2.47015  Sterimol/B2: 3.05646  Sterimol/B3: 5.0051
  Sterimol/B4: 6.083  Sterimol/L: 14.8614 
 
 Surface and Volume Properties
  Accessible surface: 493.815  Positive charged surface: 226.897  Negative charged surface: 266.918  Volume: 259.75
  Hydrophobic surface: 436.617  Hydrophilic surface: 57.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.