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CHEMDIV-ZINC00210786

 MMsINC code: MMs00840323
Type: Neutral
Formula: C18H13NO5
SMILES:   O=C1N(CC)C(=O)c2c1cc(cc2)C(=O)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C18H13NO5/c1-2-19-16(21)13-8-7-12(9-14(13)17(19)22)15(20)10-3-5-11(6-4-10)18(23)24/h3-9H,2H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.304 g/mol  logS: -4.30415  SlogP: 2.2317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356726  Sterimol/B1: 2.31232  Sterimol/B2: 3.49592  Sterimol/B3: 3.87552
  Sterimol/B4: 6.81678  Sterimol/L: 16.4334 
 
 Surface and Volume Properties
  Accessible surface: 550.207  Positive charged surface: 299.643  Negative charged surface: 250.565  Volume: 285.375
  Hydrophobic surface: 316.432  Hydrophilic surface: 233.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00840324
CHEMDIV-ZINC00210786