MMsINC Database Search


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MMsINC code: MMs01737895

Type: Ionized
Formula: C₁₇H₁₁O₄-

SMILES:

O1c2c(C=C(c3ccc(cc3C)C(=O)[O-])C1=O)cccc2

InChI:

InChI=1/C17H12O4/c1-10-8-12(16(18)19)6-7-13(10)14-9-11-4-2-3-5-15(11)21-17(14)20/h2-9H,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0343 kcal/mol

Physical Properties
Molecular Weight: 279.271 g/mol	logS: -5.25226	SlogP: 1.81812	Reactive groups: 0

Topological Properties
Globularity: 0.104757	Sterimol/B1: 2.14969	Sterimol/B2: 2.80724	Sterimol/B3: 5.11253
Sterimol/B4: 6.04051	Sterimol/L: 15.739

Surface and Volume Properties
Accessible surface: 489.69	Positive charged surface: 235.549	Negative charged surface: 254.141	Volume: 256.875
Hydrophobic surface: 346.876	Hydrophilic surface: 142.814

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:

MMs01737894
IBS-ZINC00489518