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CHEMDIV-ZINC02327117

 MMsINC code: MMs00873881
Type: Neutral
Formula: C13H20BrNO4
SMILES:   Brc1ccc(OCC(O)CN(CCO)CCO)cc1
InChI:   InChI=1/C13H20BrNO4/c14-11-1-3-13(4-2-11)19-10-12(18)9-15(5-7-16)6-8-17/h1-4,12,16-18H,5-10H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.21 g/mol  logS: -1.81592  SlogP: 0.4754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841617  Sterimol/B1: 2.40156  Sterimol/B2: 3.38122  Sterimol/B3: 4.74535
  Sterimol/B4: 5.12576  Sterimol/L: 17.2224 
 
 Surface and Volume Properties
  Accessible surface: 546.628  Positive charged surface: 347.834  Negative charged surface: 198.793  Volume: 280.375
  Hydrophobic surface: 422.414  Hydrophilic surface: 124.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00873882
CHEMDIV-ZINC02327117