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MMsINC code: MMs01826787

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O(C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCC(O)=O

InChI:

InChI=1/C19H18N2O5/c1-26-15-9-7-13(8-10-15)11-16(19(25)20-12-17(22)23)21-18(24)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,25)(H,21,24)(H,22,23)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.212 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.08907	SlogP: 1.6669	Reactive groups: 0

Topological Properties
Globularity: 0.0423174	Sterimol/B1: 2.07248	Sterimol/B2: 2.86295	Sterimol/B3: 3.48481
Sterimol/B4: 11.6158	Sterimol/L: 16.1986

Surface and Volume Properties
Accessible surface: 613.148	Positive charged surface: 368.582	Negative charged surface: 244.566	Volume: 326
Hydrophobic surface: 426.655	Hydrophilic surface: 186.493

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01826788
IBS-ZINC02297829