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ENAMINE-ZINC02561683

 MMsINC code: MMs01251896
Type: Neutral
Formula: C18H11NO4
SMILES:   O=C1c2c(cccc2)C(=O)C1=C\C=C\c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H11NO4/c20-17-13-8-2-3-9-14(13)18(21)15(17)10-5-7-12-6-1-4-11-16(12)19(22)23/h1-11H/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.289 g/mol  logS: -6.03635  SlogP: 3.6136  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00407044  Sterimol/B1: 2.16829  Sterimol/B2: 2.54391  Sterimol/B3: 2.97536
  Sterimol/B4: 6.81045  Sterimol/L: 16.7929 
 
 Surface and Volume Properties
  Accessible surface: 528.474  Positive charged surface: 229.212  Negative charged surface: 299.262  Volume: 276
  Hydrophobic surface: 380.368  Hydrophilic surface: 148.106
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.