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MMsINC code: MMs02686697

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O(C)c1ccc(OC)cc1\C=C(/NC(=O)c1ccc(cc1)C)\C(O)=O

InChI:

InChI=1/C19H19NO5/c1-12-4-6-13(7-5-12)18(21)20-16(19(22)23)11-14-10-15(24-2)8-9-17(14)25-3/h4-11H,1-3H3,(H,20,21)(H,22,23)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.629 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -4.4408	SlogP: 2.86772	Reactive groups: 0

Topological Properties
Globularity: 0.0329867	Sterimol/B1: 2.50643	Sterimol/B2: 4.23778	Sterimol/B3: 5.50408
Sterimol/B4: 5.82788	Sterimol/L: 17.8549

Surface and Volume Properties
Accessible surface: 612.913	Positive charged surface: 403.258	Negative charged surface: 209.655	Volume: 321.5
Hydrophobic surface: 498.644	Hydrophilic surface: 114.269

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

MMs02686698
PUBCHEM-ZINC00453014