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NCID-ZINC04778095

 MMsINC code: MMs02405292
Type: Neutral
Formula: C22H29BrO3
SMILES:   BrC12C(C3CC(C)C(C(=O)C)C3(CC1=O)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C22H29BrO3/c1-12-9-17-16-6-5-14-10-15(25)7-8-21(14,4)22(16,23)18(26)11-20(17,3)19(12)13(2)24/h10,12,16-17,19H,5-9,11H2,1-4H3/t12-,16+,17+,19+,20+,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.375 g/mol  logS: -4.85015  SlogP: 5.0859  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214469  Sterimol/B1: 3.09725  Sterimol/B2: 3.82388  Sterimol/B3: 5.37371
  Sterimol/B4: 5.42373  Sterimol/L: 13.5852 
 
 Surface and Volume Properties
  Accessible surface: 543.896  Positive charged surface: 323.564  Negative charged surface: 220.331  Volume: 362.125
  Hydrophobic surface: 387.626  Hydrophilic surface: 156.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.