MMsINC Database Search


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MMsINC code: MMs02240932

Type: Ionized
Formula: C₁₅H₉O₅-

SMILES:

O1c2c(cccc2CC(=O)[O-])C(=O)C=C1c1occc1

InChI:

InChI=1/C15H10O5/c16-11-8-13(12-5-2-6-19-12)20-15-9(7-14(17)18)3-1-4-10(11)15/h1-6,8H,7H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1789 kcal/mol

Physical Properties
Molecular Weight: 269.232 g/mol	logS: -4.59138	SlogP: 1.18817	Reactive groups: 1

Topological Properties
Globularity: 0.0292447	Sterimol/B1: 2.77104	Sterimol/B2: 3.66012	Sterimol/B3: 4.67254
Sterimol/B4: 5.84161	Sterimol/L: 13.5284

Surface and Volume Properties
Accessible surface: 450.704	Positive charged surface: 207.859	Negative charged surface: 242.846	Volume: 237.5
Hydrophobic surface: 326.557	Hydrophilic surface: 124.147

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:

MMs02240931
NCID-ZINC01584239