MMsINC Database Search


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MMsINC code: MMs00285902

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)C(=O)NCCO

InChI:

InChI=1/C17H14N2O4/c20-10-9-18-15(21)11-5-7-12(8-6-11)19-16(22)13-3-1-2-4-14(13)17(19)23/h1-8,20H,9-10H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0034 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -3.70218	SlogP: 1.2093	Reactive groups: 0

Topological Properties
Globularity: 0.00637446	Sterimol/B1: 2.5061	Sterimol/B2: 2.81332	Sterimol/B3: 3.03353
Sterimol/B4: 5.76038	Sterimol/L: 18.3032

Surface and Volume Properties
Accessible surface: 545.783	Positive charged surface: 316.15	Negative charged surface: 229.632	Volume: 281.75
Hydrophobic surface: 384.087	Hydrophilic surface: 161.696

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.