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MMsINC code: MMs01729852

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C16H15NO5/c1-21-11-7-10(8-12(9-11)22-2)15(18)17-14-6-4-3-5-13(14)16(19)20/h3-9H,1-2H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6527 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -3.42503	SlogP: 2.6543	Reactive groups: 0

Topological Properties
Globularity: 0.0222493	Sterimol/B1: 2.22094	Sterimol/B2: 2.52068	Sterimol/B3: 3.33246
Sterimol/B4: 6.97031	Sterimol/L: 15.665

Surface and Volume Properties
Accessible surface: 532.196	Positive charged surface: 357.945	Negative charged surface: 174.251	Volume: 275.25
Hydrophobic surface: 396.375	Hydrophilic surface: 135.821

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01729853
IBS-ZINC00098139