MMsINC Database Search


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MMsINC code: MMs00382258

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)\C=C/C(O)=O)cc1

InChI:

InChI=1/C17H15NO4/c19-16(10-11-17(20)21)18-14-6-8-15(9-7-14)22-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,18,19)(H,20,21)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5728 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.90691	SlogP: 3.1113	Reactive groups: 0

Topological Properties
Globularity: 0.0375707	Sterimol/B1: 3.34353	Sterimol/B2: 3.66556	Sterimol/B3: 3.86315
Sterimol/B4: 4.20463	Sterimol/L: 18.5091

Surface and Volume Properties
Accessible surface: 559.103	Positive charged surface: 313.322	Negative charged surface: 245.782	Volume: 281.875
Hydrophobic surface: 423.786	Hydrophilic surface: 135.317

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

MMs00382259
ASINEX-ZINC04851869