MMsINC Database Search


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MMsINC code: MMs00070669

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O(C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(O)=O

InChI:

InChI=1/C17H15NO4/c1-22-14-9-7-12(8-10-14)11-15(17(20)21)18-16(19)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19)(H,20,21)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.758 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.9165	SlogP: 2.5507	Reactive groups: 0

Topological Properties
Globularity: 0.0571453	Sterimol/B1: 2.95534	Sterimol/B2: 3.23083	Sterimol/B3: 3.56891
Sterimol/B4: 9.21692	Sterimol/L: 13.6938

Surface and Volume Properties
Accessible surface: 521.188	Positive charged surface: 310.81	Negative charged surface: 210.379	Volume: 279.75
Hydrophobic surface: 393.735	Hydrophilic surface: 127.453

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00070670
ASINEX-ZINC00078550