MMsINC Database Search


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MMsINC code: MMs02287377

Type: Neutral
Formula: C₁₇H₁₂N₂O₅

SMILES:

Oc1cc(ccc1O)\C=C(/C(=O)Nc1ccc(cc1)C(O)=O)\C#N

InChI:

InChI=1/C17H12N2O5/c18-9-12(7-10-1-6-14(20)15(21)8-10)16(22)19-13-4-2-11(3-5-13)17(23)24/h1-8,20-21H,(H,19,22)(H,23,24)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4887 kcal/mol

Physical Properties
Molecular Weight: 324.292 g/mol	logS: -3.49315	SlogP: 2.34168	Reactive groups: 0

Topological Properties
Globularity: 0.0108523	Sterimol/B1: 2.25264	Sterimol/B2: 2.69889	Sterimol/B3: 3.71561
Sterimol/B4: 5.57645	Sterimol/L: 18.7976

Surface and Volume Properties
Accessible surface: 562.07	Positive charged surface: 300.079	Negative charged surface: 261.99	Volume: 287.125
Hydrophobic surface: 276.898	Hydrophilic surface: 285.172

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

MMs02287378
NCID-ZINC01646743