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ENAMINE-ZINC03337956

 MMsINC code: MMs01381073
Type: Tautomer
Formula: C13H20BrNO3
SMILES:   Brc1ccc(OCC(O)CNC(COC)C)cc1
InChI:   InChI=1/C13H20BrNO3/c1-10(8-17-2)15-7-12(16)9-18-13-5-3-11(14)4-6-13/h3-6,10,12,15-16H,7-9H2,1-2H3/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.211 g/mol  logS: -2.5599  SlogP: 1.8133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03559  Sterimol/B1: 2.2203  Sterimol/B2: 2.45062  Sterimol/B3: 4.11872
  Sterimol/B4: 5.65255  Sterimol/L: 18.9824 
 
 Surface and Volume Properties
  Accessible surface: 566.424  Positive charged surface: 362.089  Negative charged surface: 204.334  Volume: 278.625
  Hydrophobic surface: 488.896  Hydrophilic surface: 77.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01381072
ENAMINE-ZINC03337956