MMsINC Database Search


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MMsINC code: MMs01735320

Type: Ionized
Formula: C₁₇H₁₄NO₆-

SMILES:

O(C(=O)C)c1ccc(cc1OC)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H15NO6/c1-10(19)24-14-8-7-11(9-15(14)23-2)16(20)18-13-6-4-3-5-12(13)17(21)22/h3-9H,1-2H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5318 kcal/mol

Physical Properties
Molecular Weight: 328.3 g/mol	logS: -3.98862	SlogP: 1.2363	Reactive groups: 0

Topological Properties
Globularity: 0.0157457	Sterimol/B1: 2.97811	Sterimol/B2: 3.20797	Sterimol/B3: 3.7355
Sterimol/B4: 6.46453	Sterimol/L: 17.3308

Surface and Volume Properties
Accessible surface: 567.279	Positive charged surface: 319.504	Negative charged surface: 247.776	Volume: 293.625
Hydrophobic surface: 414.877	Hydrophilic surface: 152.402

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01735319
IBS-ZINC00367703