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NCID-ZINC05812683

 MMsINC code: MMs02501711
Type: Neutral
Formula: C15H25BrO
SMILES:   BrC(CC1CC(CCC1(O)C=C)C(C)(C)C)=C
InChI:   InChI=1/C15H25BrO/c1-6-15(17)8-7-12(14(3,4)5)10-13(15)9-11(2)16/h6,12-13,17H,1-2,7-10H2,3-5H3/t12-,13+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=88.9001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.268 g/mol  logS: -4.82804  SlogP: 4.7735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255846  Sterimol/B1: 2.33345  Sterimol/B2: 3.71734  Sterimol/B3: 4.83246
  Sterimol/B4: 7.26767  Sterimol/L: 11.0372 
 
 Surface and Volume Properties
  Accessible surface: 464.361  Positive charged surface: 259.571  Negative charged surface: 204.79  Volume: 280.375
  Hydrophobic surface: 317.031  Hydrophilic surface: 147.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.