MMsINC Database Search


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MMsINC code: MMs00777958

Type: Ionized
Formula: C₁₇H₁₂O₄-2

SMILES:

O=C([O-])C1C(C1C(=O)[O-])(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)/p-2/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8123 kcal/mol

Physical Properties
Molecular Weight: 280.279 g/mol	logS: -3.11131	SlogP: -0.2815	Reactive groups: 0

Topological Properties
Globularity: 0.393934	Sterimol/B1: 2.097	Sterimol/B2: 4.36943	Sterimol/B3: 4.85431
Sterimol/B4: 6.76127	Sterimol/L: 12.001

Surface and Volume Properties
Accessible surface: 474.9	Positive charged surface: 212.758	Negative charged surface: 262.141	Volume: 263.625
Hydrophobic surface: 324.88	Hydrophilic surface: 150.02

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:

MMs00777957
CHEMBRIDGE-ZINC04700946