MMsINC Database Search


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MMsINC code: MMs00849976

Type: Ionized
Formula: C₁₇H₁₃O₄-

SMILES:

o1c2c(cc(OCC)cc2)c(C(=O)[O-])c1-c1ccccc1

InChI:

InChI=1/C17H14O4/c1-2-20-12-8-9-14-13(10-12)15(17(18)19)16(21-14)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2371 kcal/mol

Physical Properties
Molecular Weight: 281.287 g/mol	logS: -5.83283	SlogP: 2.862	Reactive groups: 0

Topological Properties
Globularity: 0.0149757	Sterimol/B1: 2.68161	Sterimol/B2: 2.92956	Sterimol/B3: 4.62233
Sterimol/B4: 4.84685	Sterimol/L: 17.444

Surface and Volume Properties
Accessible surface: 518.833	Positive charged surface: 287.054	Negative charged surface: 226.401	Volume: 266.25
Hydrophobic surface: 407.258	Hydrophilic surface: 111.575

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00849975
CHEMDIV-ZINC00407136