MMsINC Database Search


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MMsINC code: MMs00837034

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

O(C)c1ccccc1C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C15H13NO4/c1-20-13-8-3-2-7-12(13)14(17)16-11-6-4-5-10(9-11)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0907 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -3.37465	SlogP: 2.6457	Reactive groups: 0

Topological Properties
Globularity: 0.0303354	Sterimol/B1: 2.25305	Sterimol/B2: 2.42772	Sterimol/B3: 3.50226
Sterimol/B4: 7.24772	Sterimol/L: 14.429

Surface and Volume Properties
Accessible surface: 499.786	Positive charged surface: 309.852	Negative charged surface: 189.935	Volume: 251.75
Hydrophobic surface: 367.503	Hydrophilic surface: 132.283

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

MMs00837035
CHEMDIV-ZINC00188569