MMsINC Database Search


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MMsINC code: MMs00835678

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

O=C1N(CCOC(=O)Nc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C17H14N2O4/c20-15-13-8-4-5-9-14(13)16(21)19(15)10-11-23-17(22)18-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1333 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -4.00798	SlogP: 2.5313	Reactive groups: 0

Topological Properties
Globularity: 0.101449	Sterimol/B1: 3.3923	Sterimol/B2: 3.84728	Sterimol/B3: 4.78241
Sterimol/B4: 6.13929	Sterimol/L: 15.9406

Surface and Volume Properties
Accessible surface: 547.978	Positive charged surface: 318.575	Negative charged surface: 229.403	Volume: 285.125
Hydrophobic surface: 429.465	Hydrophilic surface: 118.513

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.