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PUBCHEM-ZINC04655294

 MMsINC code: MMs03147636
Type: Neutral
Formula: C21H27BrO3
SMILES:   BrC12C(C3CCC(C(=O)C)C3(CC1=O)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C21H27BrO3/c1-12(23)15-6-7-16-17-5-4-13-10-14(24)8-9-20(13,3)21(17,22)18(25)11-19(15,16)2/h10,15-17H,4-9,11H2,1-3H3/t15-,16-,17+,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.348 g/mol  logS: -4.33493  SlogP: 4.8399  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214211  Sterimol/B1: 2.69957  Sterimol/B2: 3.64006  Sterimol/B3: 5.46168
  Sterimol/B4: 6.03651  Sterimol/L: 13.4194 
 
 Surface and Volume Properties
  Accessible surface: 526.62  Positive charged surface: 308.506  Negative charged surface: 218.114  Volume: 347
  Hydrophobic surface: 374.413  Hydrophilic surface: 152.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.