MMsINC Database Search


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MMsINC code: MMs02686706

Type: Ionized
Formula: C₁₉H₁₈NO₅-

SMILES:

O(C)c1cc(OC)ccc1\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)10-14-8-9-15(24-2)11-17(14)25-3/h4-11H,1-3H3,(H,20,21)(H,22,23)/p-1/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.309 kcal/mol

Physical Properties
Molecular Weight: 340.355 g/mol	logS: -4.70125	SlogP: 1.53302	Reactive groups: 0

Topological Properties
Globularity: 0.0415258	Sterimol/B1: 2.52013	Sterimol/B2: 4.38782	Sterimol/B3: 4.99385
Sterimol/B4: 5.15867	Sterimol/L: 19.798

Surface and Volume Properties
Accessible surface: 607.187	Positive charged surface: 379.39	Negative charged surface: 227.798	Volume: 326
Hydrophobic surface: 491.76	Hydrophilic surface: 115.427

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

search links for this molecule:

Parent related molecule:

MMs02686705
PUBCHEM-ZINC00453032