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MMsINC code: MMs03030445

Type: Ionized
Formula: C₂₀H₁₅NO₆-2

SMILES:

O(C)c1ccc(cc1)-c1c([nH]c(C(=O)[O-])c1C(=O)[O-])-c1ccc(OC)cc1

InChI:

InChI=1/C20H17NO6/c1-26-13-7-3-11(4-8-13)15-16(19(22)23)18(20(24)25)21-17(15)12-5-9-14(27-2)10-6-12/h3-10,21H,1-2H3,(H,22,23)(H,24,25)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9543 kcal/mol

Physical Properties
Molecular Weight: 365.341 g/mol	logS: -5.36304	SlogP: 1.0929	Reactive groups: 0

Topological Properties
Globularity: 0.106839	Sterimol/B1: 2.49551	Sterimol/B2: 3.04189	Sterimol/B3: 3.91861
Sterimol/B4: 12.0046	Sterimol/L: 13.8641

Surface and Volume Properties
Accessible surface: 602.189	Positive charged surface: 352.658	Negative charged surface: 249.531	Volume: 329.375
Hydrophobic surface: 397.77	Hydrophilic surface: 204.419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs03030444
PUBCHEM-ZINC03638461