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MMsINC code: MMs01784619

Type: Neutral
Formula: C₂₀H₂₀N₂O₇

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1c2cc(OC)ccc2[nH]c1C(O)=O

InChI:

InChI=1/C20H20N2O7/c1-26-11-5-6-13-12(9-11)16(17(21-13)20(24)25)22-19(23)10-7-14(27-2)18(29-4)15(8-10)28-3/h5-9,21H,1-4H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.488 kcal/mol

Physical Properties
Molecular Weight: 400.387 g/mol	logS: -3.96861	SlogP: 3.1528	Reactive groups: 0

Topological Properties
Globularity: 0.0359266	Sterimol/B1: 2.81095	Sterimol/B2: 2.91805	Sterimol/B3: 3.85517
Sterimol/B4: 10.6333	Sterimol/L: 16.6157

Surface and Volume Properties
Accessible surface: 651.429	Positive charged surface: 493.844	Negative charged surface: 153.239	Volume: 357.625
Hydrophobic surface: 486.063	Hydrophilic surface: 165.366

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs01784620
IBS-ZINC02099475