MMsINC Database Search


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MMsINC code: MMs00846263

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O(C=C)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1

InChI:

InChI=1/C16H13NO4/c1-2-21-12-9-7-11(8-10-12)17-15(18)13-5-3-4-6-14(13)16(19)20/h2-10H,1H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3795 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -3.5461	SlogP: 3.1594	Reactive groups: 1

Topological Properties
Globularity: 0.0528268	Sterimol/B1: 3.46836	Sterimol/B2: 3.999	Sterimol/B3: 4.60283
Sterimol/B4: 5.0993	Sterimol/L: 17.3082

Surface and Volume Properties
Accessible surface: 524.73	Positive charged surface: 278.696	Negative charged surface: 246.035	Volume: 264.125
Hydrophobic surface: 371.088	Hydrophilic surface: 153.642

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

MMs00846264
CHEMDIV-ZINC00249705