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MMsINC code: MMs01826383

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

Oc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCC(O)=O

InChI:

InChI=1/C18H16N2O5/c21-14-8-6-12(7-9-14)10-15(18(25)19-11-16(22)23)20-17(24)13-4-2-1-3-5-13/h1-10,21H,11H2,(H,19,25)(H,20,24)(H,22,23)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.924 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -3.67674	SlogP: 1.3639	Reactive groups: 0

Topological Properties
Globularity: 0.0605675	Sterimol/B1: 3.6284	Sterimol/B2: 3.74951	Sterimol/B3: 3.81472
Sterimol/B4: 7.03984	Sterimol/L: 17.0751

Surface and Volume Properties
Accessible surface: 582.123	Positive charged surface: 330.96	Negative charged surface: 251.163	Volume: 309.5
Hydrophobic surface: 369.447	Hydrophilic surface: 212.676

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs01826384
IBS-ZINC02296238