MMsINC Database Search


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MMsINC code: MMs00663926

Type: Neutral
Formula: C₂₀H₁₆N₂O₇

SMILES:

O(C(=O)c1cc(OC)ccc1)c1ccc(cc1OC)C=C1C(=O)NC(=O)NC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.261 kcal/mol

Physical Properties
Molecular Weight: 396.355 g/mol	logS: -5.02592	SlogP: 1.6724	Reactive groups: 0

Topological Properties
Globularity: 0.0452466	Sterimol/B1: 2.41359	Sterimol/B2: 3.92335	Sterimol/B3: 5.00611
Sterimol/B4: 6.09821	Sterimol/L: 20.1126

Surface and Volume Properties
Accessible surface: 641.35	Positive charged surface: 416.453	Negative charged surface: 224.897	Volume: 345.25
Hydrophobic surface: 418.078	Hydrophilic surface: 223.272

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.