MMsINC Database Search


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MMsINC code: MMs01744615

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

O=C1N(c2ccc(cc2)C(OCC)=O)C(=O)Nc2c1cccc2

InChI:

InChI=1/C17H14N2O4/c1-2-23-16(21)11-7-9-12(10-8-11)19-15(20)13-5-3-4-6-14(13)18-17(19)22/h3-10H,2H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0232 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -4.36471	SlogP: 3.0556	Reactive groups: 0

Topological Properties
Globularity: 0.0538996	Sterimol/B1: 2.33622	Sterimol/B2: 3.38604	Sterimol/B3: 4.90701
Sterimol/B4: 5.17973	Sterimol/L: 18.5997

Surface and Volume Properties
Accessible surface: 552.481	Positive charged surface: 326.306	Negative charged surface: 226.176	Volume: 282.75
Hydrophobic surface: 398.061	Hydrophilic surface: 154.42

Pharmacophoric Properties
Hydrogen bond donors: 1	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.