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CHEMBRIDGE-ZINC04279510

 MMsINC code: MMs00767393
Type: Neutral
Formula: C13H20BrNO2
SMILES:   Brc1ccc(OCC(O)CNC(C)(C)C)cc1
InChI:   InChI=1/C13H20BrNO2/c1-13(2,3)15-8-11(16)9-17-12-6-4-10(14)5-7-12/h4-7,11,15-16H,8-9H2,1-3H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.212 g/mol  logS: -3.07168  SlogP: 2.5769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523577  Sterimol/B1: 2.44499  Sterimol/B2: 2.87159  Sterimol/B3: 4.7714
  Sterimol/B4: 4.91276  Sterimol/L: 17.3004 
 
 Surface and Volume Properties
  Accessible surface: 526.806  Positive charged surface: 292.046  Negative charged surface: 234.761  Volume: 269.5
  Hydrophobic surface: 412.708  Hydrophilic surface: 114.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00767394
CHEMBRIDGE-ZINC04279510