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MMsINC code: MMs01760633

Type: Neutral
Formula: C₁₉H₁₅NO₆

SMILES:

O1c2c(ccc(OCC(=O)Nc3cc(ccc3)C(O)=O)c2)C(=CC1=O)C

InChI:

InChI=1/C19H15NO6/c1-11-7-18(22)26-16-9-14(5-6-15(11)16)25-10-17(21)20-13-4-2-3-12(8-13)19(23)24/h2-9H,10H2,1H3,(H,20,21)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.242 kcal/mol

Physical Properties
Molecular Weight: 353.33 g/mol	logS: -5.11761	SlogP: 2.7246	Reactive groups: 0

Topological Properties
Globularity: 0.0130085	Sterimol/B1: 2.47847	Sterimol/B2: 2.98549	Sterimol/B3: 3.26803
Sterimol/B4: 6.29601	Sterimol/L: 18.7309

Surface and Volume Properties
Accessible surface: 605.265	Positive charged surface: 336.125	Negative charged surface: 269.14	Volume: 313
Hydrophobic surface: 386.646	Hydrophilic surface: 218.619

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

MMs01760634
IBS-ZINC01061009