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NCID-ZINC03874531

 MMsINC code: MMs02381669
Type: Neutral
Formula: C15H21BrO
SMILES:   BrC1C(C)(C)C2(CCC(C=C2)=C)C(CC1O)=C
InChI:   InChI=1/C15H21BrO/c1-10-5-7-15(8-6-10)11(2)9-12(17)13(16)14(15,3)4/h5,7,12-13,17H,1-2,6,8-9H2,3-4H3/t12-,13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.236 g/mol  logS: -3.75243  SlogP: 4.4094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325743  Sterimol/B1: 2.72295  Sterimol/B2: 2.98241  Sterimol/B3: 5.61009
  Sterimol/B4: 6.02534  Sterimol/L: 11.9972 
 
 Surface and Volume Properties
  Accessible surface: 438.918  Positive charged surface: 249.78  Negative charged surface: 189.138  Volume: 261.125
  Hydrophobic surface: 245.82  Hydrophilic surface: 193.098
 
 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.