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NANOSIN-ZINC00753767

 MMsINC code: MMs02193036
Type: Neutral
Formula: C15H18BrNO4
SMILES:   Brc1cc2c(oc(C(OCCN(C)C)=O)c2C)cc1OC
InChI:   InChI=1/C15H18BrNO4/c1-9-10-7-11(16)13(19-4)8-12(10)21-14(9)15(18)20-6-5-17(2)3/h7-8H,5-6H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.216 g/mol  logS: -4.56399  SlogP: 3.23072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421209  Sterimol/B1: 1.969  Sterimol/B2: 3.39344  Sterimol/B3: 3.64904
  Sterimol/B4: 8.83641  Sterimol/L: 16.318 
 
 Surface and Volume Properties
  Accessible surface: 584.297  Positive charged surface: 403.41  Negative charged surface: 175.485  Volume: 297.5
  Hydrophobic surface: 537.393  Hydrophilic surface: 46.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02193037
NANOSIN-ZINC00753767