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CHEMDIV-ZINC00242516

 MMsINC code: MMs00845442
Type: Neutral
Formula: C15H18BrNO3
SMILES:   Brc1cc(C)c(NC(=O)C2CCCCC2C(O)=O)cc1
InChI:   InChI=1/C15H18BrNO3/c1-9-8-10(16)6-7-13(9)17-14(18)11-4-2-3-5-12(11)15(19)20/h6-8,11-12H,2-5H2,1H3,(H,17,18)(H,19,20)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.217 g/mol  logS: -3.92945  SlogP: 3.58702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111675  Sterimol/B1: 2.3894  Sterimol/B2: 2.40764  Sterimol/B3: 4.63843
  Sterimol/B4: 6.8706  Sterimol/L: 15.3806 
 
 Surface and Volume Properties
  Accessible surface: 525.939  Positive charged surface: 293.069  Negative charged surface: 232.87  Volume: 281.625
  Hydrophobic surface: 434.058  Hydrophilic surface: 91.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00845443
CHEMDIV-ZINC00242516