MMsINC Database Search


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MMsINC code: MMs02598265

Type: Neutral
Formula: C₁₉H₁₃NO₄

SMILES:

o1cccc1\C=C\C(=O)c1ccccc1OC(=O)c1cccnc1

InChI:

InChI=1/C19H13NO4/c21-17(10-9-15-6-4-12-23-15)16-7-1-2-8-18(16)24-19(22)14-5-3-11-20-13-14/h1-13H/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3454 kcal/mol

Physical Properties
Molecular Weight: 319.316 g/mol	logS: -4.571	SlogP: 3.7899	Reactive groups: 1

Topological Properties
Globularity: 0.0469787	Sterimol/B1: 2.73992	Sterimol/B2: 3.50746	Sterimol/B3: 3.6964
Sterimol/B4: 9.50361	Sterimol/L: 15.5326

Surface and Volume Properties
Accessible surface: 574.158	Positive charged surface: 312.783	Negative charged surface: 261.376	Volume: 298
Hydrophobic surface: 506.822	Hydrophilic surface: 67.336

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.