MMsINC Database Search


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MMsINC code: MMs00836287

Type: Ionized
Formula: C₁₉H₁₈NO₄-

SMILES:

O(CC)c1ccc(-n2c3c(cc(OC)cc3)c(C(=O)[O-])c2C)cc1

InChI:

InChI=1/C19H19NO4/c1-4-24-14-7-5-13(6-8-14)20-12(2)18(19(21)22)16-11-15(23-3)9-10-17(16)20/h5-11H,4H2,1-3H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0352 kcal/mol

Physical Properties
Molecular Weight: 324.356 g/mol	logS: -4.36386	SlogP: 2.70972	Reactive groups: 0

Topological Properties
Globularity: 0.0304779	Sterimol/B1: 2.90114	Sterimol/B2: 3.13505	Sterimol/B3: 3.95633
Sterimol/B4: 7.50781	Sterimol/L: 16.8527

Surface and Volume Properties
Accessible surface: 577.111	Positive charged surface: 355.655	Negative charged surface: 216.171	Volume: 313.75
Hydrophobic surface: 453.779	Hydrophilic surface: 123.332

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00836286
CHEMDIV-ZINC00181300