MMsINC Database Search


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MMsINC code: MMs02304395

Type: Ionized
Formula: C₁₇H₁₅O₄-

SMILES:

O(C)c1c(cccc1OC)\C=C(\C(=O)[O-])/c1ccccc1

InChI:

InChI=1/C17H16O4/c1-20-15-10-6-9-13(16(15)21-2)11-14(17(18)19)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,18,19)/p-1/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5985 kcal/mol

Physical Properties
Molecular Weight: 283.303 g/mol	logS: -3.9988	SlogP: 1.9943	Reactive groups: 0

Topological Properties
Globularity: 0.19019	Sterimol/B1: 3.63904	Sterimol/B2: 3.91029	Sterimol/B3: 4.14092
Sterimol/B4: 5.88098	Sterimol/L: 13.6034

Surface and Volume Properties
Accessible surface: 510.298	Positive charged surface: 325.734	Negative charged surface: 184.563	Volume: 275.625
Hydrophobic surface: 414.346	Hydrophilic surface: 95.952

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

search links for this molecule:

Parent related molecule:

MMs02304394
NCID-ZINC01668294