MMsINC Database Search


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MMsINC code: MMs00829764

Type: Ionized
Formula: C₁₇H₁₁O₅-

SMILES:

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

InChI:

InChI=1/C17H12O5/c1-10(18)21-12-7-8-14-13(9-12)15(17(19)20)16(22-14)11-5-3-2-4-6-11/h2-9H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4743 kcal/mol

Physical Properties
Molecular Weight: 295.27 g/mol	logS: -5.80876	SlogP: 2.3886	Reactive groups: 0

Topological Properties
Globularity: 0.0223237	Sterimol/B1: 2.99457	Sterimol/B2: 3.05079	Sterimol/B3: 4.5689
Sterimol/B4: 4.94374	Sterimol/L: 16.9959

Surface and Volume Properties
Accessible surface: 518.155	Positive charged surface: 260.51	Negative charged surface: 252.281	Volume: 267.75
Hydrophobic surface: 392.641	Hydrophilic surface: 125.514

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:

MMs00829763
CHEMDIV-ZINC00043006