MMsINC Database Search


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MMsINC code: MMs00412287

Type: Ionized
Formula: C₁₄H₈O₅-2

SMILES:

o1c(ccc1C=C(C(=O)[O-])C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C14H10O5/c15-13(16)11(14(17)18)8-10-6-7-12(19-10)9-4-2-1-3-5-9/h1-8H,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3002 kcal/mol

Physical Properties
Molecular Weight: 256.213 g/mol	logS: -4.53318	SlogP: -0.1702	Reactive groups: 0

Topological Properties
Globularity: 0.0124913	Sterimol/B1: 2.73758	Sterimol/B2: 3.13424	Sterimol/B3: 3.23972
Sterimol/B4: 5.96915	Sterimol/L: 14.0894

Surface and Volume Properties
Accessible surface: 452.257	Positive charged surface: 179.31	Negative charged surface: 272.947	Volume: 226.375
Hydrophobic surface: 294.455	Hydrophilic surface: 157.802

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

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Parent related molecule:

MMs00412286
ASINEX-ZINC04953523