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MMsINC code: MMs02354429

Type: Ionized
Formula: C₂₀H₁₆O₄-2

SMILES:

O=C([O-])C1CC(=C(CC1C(=O)[O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18O4/c21-19(22)17-11-15(13-7-3-1-4-8-13)16(12-18(17)20(23)24)14-9-5-2-6-10-14/h1-10,17-18H,11-12H2,(H,21,22)(H,23,24)/p-2/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2318 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -3.58956	SlogP: 1.1234	Reactive groups: 0

Topological Properties
Globularity: 0.176732	Sterimol/B1: 2.23926	Sterimol/B2: 3.40405	Sterimol/B3: 3.93158
Sterimol/B4: 8.40176	Sterimol/L: 11.9316

Surface and Volume Properties
Accessible surface: 542.324	Positive charged surface: 276.27	Negative charged surface: 266.054	Volume: 303.875
Hydrophobic surface: 387.97	Hydrophilic surface: 154.354

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02354428
NCID-ZINC01731614