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PUBCHEM-ZINC06883106

 MMsINC code: MMs03887107
Type: Neutral
Formula: C13H20BrNO3
SMILES:   Brc1ccccc1OCC(O)CNC(CO)(C)C
InChI:   InChI=1/C13H20BrNO3/c1-13(2,9-16)15-7-10(17)8-18-12-6-4-3-5-11(12)14/h3-6,10,15-17H,7-9H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.211 g/mol  logS: -2.54193  SlogP: 1.5493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493867  Sterimol/B1: 2.42927  Sterimol/B2: 3.01026  Sterimol/B3: 4.8008
  Sterimol/B4: 6.2843  Sterimol/L: 16.8028 
 
 Surface and Volume Properties
  Accessible surface: 537.162  Positive charged surface: 319.097  Negative charged surface: 218.064  Volume: 273.75
  Hydrophobic surface: 407.286  Hydrophilic surface: 129.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03887108
PUBCHEM-ZINC06883106