MMsINC Database Search


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MMsINC code: MMs00689702

Type: Neutral
Formula: C₂₀H₁₆N₂O₇

SMILES:

O=C1N(CC(=O)Nc2cc(cc(c2)C(OC)=O)C(OC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C20H16N2O7/c1-28-19(26)11-7-12(20(27)29-2)9-13(8-11)21-16(23)10-22-17(24)14-5-3-4-6-15(14)18(22)25/h3-9H,10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9537 kcal/mol

Physical Properties
Molecular Weight: 396.355 g/mol	logS: -4.69462	SlogP: 1.4945	Reactive groups: 0

Topological Properties
Globularity: 0.0523264	Sterimol/B1: 1.969	Sterimol/B2: 3.9972	Sterimol/B3: 4.18103
Sterimol/B4: 9.35155	Sterimol/L: 18.9613

Surface and Volume Properties
Accessible surface: 663.747	Positive charged surface: 426.435	Negative charged surface: 237.312	Volume: 346.625
Hydrophobic surface: 458.655	Hydrophilic surface: 205.092

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.