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NANOSIN-ZINC01508187

 MMsINC code: MMs02195715
Type: Neutral
Formula: C20H10BrNO3
SMILES:   Brc1ccc(Oc2c3noc4-c5c(cccc5)C(=O)c(c34)cc2)cc1
InChI:   InChI=1/C20H10BrNO3/c21-11-5-7-12(8-6-11)24-16-10-9-15-17-18(16)22-25-20(17)14-4-2-1-3-13(14)19(15)23/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.208 g/mol  logS: -7.5735  SlogP: 5.594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386633  Sterimol/B1: 3.62682  Sterimol/B2: 3.64291  Sterimol/B3: 3.98704
  Sterimol/B4: 5.17856  Sterimol/L: 18.2336 
 
 Surface and Volume Properties
  Accessible surface: 554.728  Positive charged surface: 236.276  Negative charged surface: 312.955  Volume: 311.5
  Hydrophobic surface: 479.882  Hydrophilic surface: 74.846
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.