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OAKWOOD-ZINC02537552

 MMsINC code: MMs02545339
Type: Neutral
Formula: C13H19BrO
SMILES:   BrC12CC3(CC(C1)CC(C3)C2)CC(=O)C
InChI:   InChI=1/C13H19BrO/c1-9(15)3-12-4-10-2-11(5-12)7-13(14,6-10)8-12/h10-11H,2-8H2,1H3/t10-,11+,12-,13-

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Potential Energy
Epot(MMFF94)=57.7264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.198 g/mol  logS: -3.60574  SlogP: 4.1193  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.279318  Sterimol/B1: 3.87175  Sterimol/B2: 4.01064  Sterimol/B3: 4.11515
  Sterimol/B4: 4.96527  Sterimol/L: 11.0143 
 
 Surface and Volume Properties
  Accessible surface: 417.176  Positive charged surface: 264.082  Negative charged surface: 153.094  Volume: 230.625
  Hydrophobic surface: 319.711  Hydrophilic surface: 97.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.