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MMsINC code: MMs00784331

Type: Ionized
Formula: C₁₉H₁₈NO₅-

SMILES:

O(CC)c1ccc(cc1)C(=O)\C=C(/Nc1ccc(OC)cc1)\C(=O)[O-]

InChI:

InChI=1/C19H19NO5/c1-3-25-16-8-4-13(5-9-16)18(21)12-17(19(22)23)20-14-6-10-15(24-2)11-7-14/h4-12,20H,3H2,1-2H3,(H,22,23)/p-1/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6231 kcal/mol

Physical Properties
Molecular Weight: 340.355 g/mol	logS: -4.53622	SlogP: 2.0225	Reactive groups: 1

Topological Properties
Globularity: 0.0161697	Sterimol/B1: 2.56108	Sterimol/B2: 4.32748	Sterimol/B3: 4.53292
Sterimol/B4: 4.86424	Sterimol/L: 21.7233

Surface and Volume Properties
Accessible surface: 631.676	Positive charged surface: 369.897	Negative charged surface: 261.78	Volume: 325.5
Hydrophobic surface: 484.264	Hydrophilic surface: 147.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00784330
CHEMBRIDGE-ZINC04754655