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MMsINC code: MMs00870799

Type: Ionized
Formula: C₂₁H₁₅O₅-

SMILES:

O1c2c(c3occ(c3c(c2)C)-c2ccccc2)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C21H16O5/c1-11-8-16-19(12(2)14(9-17(22)23)21(24)26-16)20-18(11)15(10-25-20)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8358 kcal/mol

Physical Properties
Molecular Weight: 347.346 g/mol	logS: -7.59483	SlogP: 3.24072	Reactive groups: 0

Topological Properties
Globularity: 0.0490446	Sterimol/B1: 2.45934	Sterimol/B2: 3.05767	Sterimol/B3: 4.09389
Sterimol/B4: 7.00378	Sterimol/L: 17.8042

Surface and Volume Properties
Accessible surface: 570.055	Positive charged surface: 294.26	Negative charged surface: 271.061	Volume: 319.25
Hydrophobic surface: 434.052	Hydrophilic surface: 136.003

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:

MMs00870798
CHEMDIV-ZINC02114723