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PUBCHEM-ZINC06656947

 MMsINC code: MMs03836712
Type: Neutral
Formula: C21H24BrNO3
SMILES:   Brc1ccccc1C(N1CCCCC1C(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C21H24BrNO3/c1-2-26-16-12-10-15(11-13-16)20(17-7-3-4-8-18(17)22)23-14-6-5-9-19(23)21(24)25/h3-4,7-8,10-13,19-20H,2,5-6,9,14H2,1H3,(H,24,25)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.331 g/mol  logS: -5.2422  SlogP: 4.9718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183369  Sterimol/B1: 3.45069  Sterimol/B2: 5.16147  Sterimol/B3: 5.18751
  Sterimol/B4: 6.85402  Sterimol/L: 14.6204 
 
 Surface and Volume Properties
  Accessible surface: 611.216  Positive charged surface: 372.877  Negative charged surface: 238.34  Volume: 363
  Hydrophobic surface: 516.635  Hydrophilic surface: 94.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03836713
PUBCHEM-ZINC06656947