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NCID-ZINC05084936

 MMsINC code: MMs02438608
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)=37.0369 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: 0.132953  Sterimol/B1: 2.78  Sterimol/B2: 3.48036  Sterimol/B3: 4.86071
  Sterimol/B4: 5.13688  Sterimol/L: 12.6391 
 
 Surface and Volume Properties
  Accessible surface: 448.001  Positive charged surface: 241.645  Negative charged surface: 206.356  Volume: 245.125
  Hydrophobic surface: 333.712  Hydrophilic surface: 114.289
 
 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.