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PUBCHEM-ZINC00348747

 MMsINC code: MMs02660865
Type: Neutral
Formula: C14H20BrNO3
SMILES:   Brc1cc(OC)c(OC)cc1CCNC(=O)CCC
InChI:   InChI=1/C14H20BrNO3/c1-4-5-14(17)16-7-6-10-8-12(18-2)13(19-3)9-11(10)15/h8-9H,4-7H2,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.222 g/mol  logS: -3.50798  SlogP: 2.92507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423561  Sterimol/B1: 2.82567  Sterimol/B2: 3.92559  Sterimol/B3: 4.89039
  Sterimol/B4: 5.57009  Sterimol/L: 17.6773 
 
 Surface and Volume Properties
  Accessible surface: 561.353  Positive charged surface: 393.282  Negative charged surface: 168.071  Volume: 284
  Hydrophobic surface: 473.771  Hydrophilic surface: 87.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.