MMsINC Database Search


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MMsINC code: MMs00839344

Type: Ionized
Formula: C₂₀H₁₈NO₄-

SMILES:

O(CC)c1cc(OCC)ccc1-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C20H19NO4/c1-3-24-13-9-10-15(19(11-13)25-4-2)18-12-16(20(22)23)14-7-5-6-8-17(14)21-18/h5-12H,3-4H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8685 kcal/mol

Physical Properties
Molecular Weight: 336.367 g/mol	logS: -5.35363	SlogP: 3.0627	Reactive groups: 0

Topological Properties
Globularity: 0.0639569	Sterimol/B1: 3.33016	Sterimol/B2: 4.17205	Sterimol/B3: 5.70931
Sterimol/B4: 6.31919	Sterimol/L: 17.5738

Surface and Volume Properties
Accessible surface: 594.314	Positive charged surface: 350.685	Negative charged surface: 237.111	Volume: 324.625
Hydrophobic surface: 446.51	Hydrophilic surface: 147.804

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00839343
CHEMDIV-ZINC00205038