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NCID-ZINC04692528

 MMsINC code: MMs02394048
Type: Neutral
Formula: C21H33BrO2
SMILES:   BrCC(=O)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C21H33BrO2/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,23H,3-12H2,1-2H3/t13-,14+,15+,16+,17+,18-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.397 g/mol  logS: -7.29012  SlogP: 4.9702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167975  Sterimol/B1: 2.10459  Sterimol/B2: 3.94471  Sterimol/B3: 5.01986
  Sterimol/B4: 6.09702  Sterimol/L: 15.7977 
 
 Surface and Volume Properties
  Accessible surface: 559.675  Positive charged surface: 359.78  Negative charged surface: 199.896  Volume: 361
  Hydrophobic surface: 381.59  Hydrophilic surface: 178.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.