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MMsINC code: MMs01826985

Type: Ionized
Formula: C₂₀H₂₀NO₇-

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N\C(=C/c1ccccc1OC)\C(=O)[O-]

InChI:

InChI=1/C20H21NO7/c1-25-15-8-6-5-7-12(15)9-14(20(23)24)21-19(22)13-10-16(26-2)18(28-4)17(11-13)27-3/h5-11H,1-4H3,(H,21,22)(H,23,24)/p-1/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.277 kcal/mol

Physical Properties
Molecular Weight: 386.38 g/mol	logS: -4.32809	SlogP: 1.2418	Reactive groups: 0

Topological Properties
Globularity: 0.125403	Sterimol/B1: 3.17245	Sterimol/B2: 5.27349	Sterimol/B3: 6.61623
Sterimol/B4: 6.9039	Sterimol/L: 15.6806

Surface and Volume Properties
Accessible surface: 660.16	Positive charged surface: 459.509	Negative charged surface: 200.651	Volume: 358.375
Hydrophobic surface: 519.075	Hydrophilic surface: 141.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 2	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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Parent related molecule:

MMs01826984
IBS-ZINC02298868