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MMsINC code: MMs00460614

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C)c1cc(OC)cc2n(C)c(cc12)C(=O)NC(C(O)=O)c1ccccc1

InChI:

InChI=1/C20H20N2O5/c1-22-15-9-13(26-2)10-17(27-3)14(15)11-16(22)19(23)21-18(20(24)25)12-7-5-4-6-8-12/h4-11,18H,1-3H3,(H,21,23)(H,24,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0003 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -3.73234	SlogP: 3.2059	Reactive groups: 0

Topological Properties
Globularity: 0.0486117	Sterimol/B1: 2.03742	Sterimol/B2: 2.90841	Sterimol/B3: 4.88556
Sterimol/B4: 9.17123	Sterimol/L: 18.2953

Surface and Volume Properties
Accessible surface: 634.195	Positive charged surface: 425.11	Negative charged surface: 204.482	Volume: 344.875
Hydrophobic surface: 501.333	Hydrophilic surface: 132.862

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00460615
AURORAFEINCHEMIE-ZINC04000382