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CHEMBLOCK-ZINC05668987

 MMsINC code: MMs00581102
Type: Neutral
Formula: C20H14N2O5
SMILES:   O=C1C2C3C(C(C1)c1c2cccc1)C(=O)N(C3=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H14N2O5/c23-15-9-14-12-3-1-2-4-13(12)16(15)18-17(14)19(24)21(20(18)25)10-5-7-11(8-6-10)22(26)27/h1-8,14,16-18H,9H2/t14-,16-,17+,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.341 g/mol  logS: -4.44479  SlogP: 2.5542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131622  Sterimol/B1: 2.21937  Sterimol/B2: 3.13072  Sterimol/B3: 5.03878
  Sterimol/B4: 6.81526  Sterimol/L: 16.0086 
 
 Surface and Volume Properties
  Accessible surface: 548.212  Positive charged surface: 247.229  Negative charged surface: 300.983  Volume: 310
  Hydrophobic surface: 366.577  Hydrophilic surface: 181.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.