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CHEMDIV-ZINC00210783

 MMsINC code: MMs00840321
Type: Neutral
Formula: C19H15NO5
SMILES:   O=C1N(CCC)C(=O)c2c1cc(cc2)C(=O)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C19H15NO5/c1-2-9-20-17(22)14-8-7-13(10-15(14)18(20)23)16(21)11-3-5-12(6-4-11)19(24)25/h3-8,10H,2,9H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.331 g/mol  logS: -4.50592  SlogP: 2.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032817  Sterimol/B1: 2.43045  Sterimol/B2: 3.61581  Sterimol/B3: 3.65628
  Sterimol/B4: 7.20894  Sterimol/L: 17.4136 
 
 Surface and Volume Properties
  Accessible surface: 577.391  Positive charged surface: 321.331  Negative charged surface: 256.061  Volume: 306.5
  Hydrophobic surface: 344.816  Hydrophilic surface: 232.575
 
 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


MMs00840322
CHEMDIV-ZINC00210783