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NCID-ZINC01870313

 MMsINC code: MMs02376085
Type: Neutral
Formula: C12H16BrO2P
SMILES:   BrC1CCCCC1P(O)(=O)c1ccccc1
InChI:   InChI=1/C12H16BrO2P/c13-11-8-4-5-9-12(11)16(14,15)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,14,15)/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=31.1187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.136 g/mol  logS: -2.88495  SlogP: 2.6381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128476  Sterimol/B1: 2.87087  Sterimol/B2: 3.54739  Sterimol/B3: 4.71928
  Sterimol/B4: 5.83511  Sterimol/L: 12.64 
 
 Surface and Volume Properties
  Accessible surface: 450.839  Positive charged surface: 237.495  Negative charged surface: 213.344  Volume: 246.875
  Hydrophobic surface: 333.226  Hydrophilic surface: 117.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.