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PUBCHEM-ZINC02190832

 MMsINC code: MMs02883683
Type: Neutral
Formula: C21H26BrNO2
SMILES:   Brc1cc(C(CC(=O)NCCCCCC)c2ccccc2)c(O)cc1
InChI:   InChI=1/C21H26BrNO2/c1-2-3-4-8-13-23-21(25)15-18(16-9-6-5-7-10-16)19-14-17(22)11-12-20(19)24/h5-7,9-12,14,18,24H,2-4,8,13,15H2,1H3,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.348 g/mol  logS: -5.91994  SlogP: 5.3732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728791  Sterimol/B1: 3.85047  Sterimol/B2: 4.66735  Sterimol/B3: 5.138
  Sterimol/B4: 6.95264  Sterimol/L: 19.4112 
 
 Surface and Volume Properties
  Accessible surface: 684.84  Positive charged surface: 419.93  Negative charged surface: 264.91  Volume: 375
  Hydrophobic surface: 586.868  Hydrophilic surface: 97.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.