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CHEMBRIDGE-ZINC02884502

 MMsINC code: MMs00735191
Type: Neutral
Formula: C17H20BrNO3
SMILES:   Brc1cc(cc(OC)c1OCc1ccccc1)CNCCO
InChI:   InChI=1/C17H20BrNO3/c1-21-16-10-14(11-19-7-8-20)9-15(18)17(16)22-12-13-5-3-2-4-6-13/h2-6,9-10,19-20H,7-8,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.255 g/mol  logS: -3.88189  SlogP: 3.6514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427066  Sterimol/B1: 2.32788  Sterimol/B2: 3.34857  Sterimol/B3: 3.69726
  Sterimol/B4: 8.58799  Sterimol/L: 18.4612 
 
 Surface and Volume Properties
  Accessible surface: 609.728  Positive charged surface: 398.884  Negative charged surface: 210.844  Volume: 320.125
  Hydrophobic surface: 524.625  Hydrophilic surface: 85.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00735192
CHEMBRIDGE-ZINC02884502