MMsINC Database Search


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MMsINC code: MMs00433699

Type: Neutral
Formula: C₂₂H₁₅NO₆

SMILES:

OC(=O)c1cc(ccc1C(O)=O)C(=O)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C22H15NO6/c24-19(15-8-11-17(21(26)27)18(12-15)22(28)29)13-6-9-16(10-7-13)23-20(25)14-4-2-1-3-5-14/h1-12H,(H,23,25)(H,26,27)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.415 kcal/mol

Physical Properties
Molecular Weight: 389.363 g/mol	logS: -5.36648	SlogP: 3.5663	Reactive groups: 0

Topological Properties
Globularity: 0.033364	Sterimol/B1: 3.46166	Sterimol/B2: 3.79198	Sterimol/B3: 3.79424
Sterimol/B4: 6.75891	Sterimol/L: 19.7121

Surface and Volume Properties
Accessible surface: 633.357	Positive charged surface: 328.641	Negative charged surface: 304.717	Volume: 344.875
Hydrophobic surface: 394.174	Hydrophilic surface: 239.183

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs00433700
ASINEX-ZINC05005353