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ENAMINE-ZINC06051821

 MMsINC code: MMs01651638
Type: Neutral
Formula: C19H14BrNO3
SMILES:   Brc1cc2c(oc(C#N)c2COC(=O)c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C19H14BrNO3/c1-11-3-4-13(7-12(11)2)19(22)23-10-16-15-8-14(20)5-6-17(15)24-18(16)9-21/h3-8H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.229 g/mol  logS: -7.52192  SlogP: 5.30722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951884  Sterimol/B1: 2.77551  Sterimol/B2: 4.156  Sterimol/B3: 5.71801
  Sterimol/B4: 7.29874  Sterimol/L: 15.799 
 
 Surface and Volume Properties
  Accessible surface: 612.656  Positive charged surface: 282.486  Negative charged surface: 325.618  Volume: 324.875
  Hydrophobic surface: 483.492  Hydrophilic surface: 129.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.