MMsINC Database Search


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MMsINC code: MMs01737209

Type: Ionized
Formula: C₁₉H₁₅O₅-

SMILES:

O1c2c(ccc(OC(C(=O)[O-])c3ccccc3)c2)C(=CC1=O)CC

InChI:

InChI=1/C19H16O5/c1-2-12-10-17(20)24-16-11-14(8-9-15(12)16)23-18(19(21)22)13-6-4-3-5-7-13/h3-11,18H,2H2,1H3,(H,21,22)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9251 kcal/mol

Physical Properties
Molecular Weight: 323.324 g/mol	logS: -5.69119	SlogP: 2.3645	Reactive groups: 0

Topological Properties
Globularity: 0.0441511	Sterimol/B1: 2.32298	Sterimol/B2: 3.63858	Sterimol/B3: 3.94338
Sterimol/B4: 7.23024	Sterimol/L: 16.5123

Surface and Volume Properties
Accessible surface: 559.736	Positive charged surface: 286.621	Negative charged surface: 273.115	Volume: 301.125
Hydrophobic surface: 399.893	Hydrophilic surface: 159.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01737208
IBS-ZINC00487751