MMsINC Database Search


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MMsINC code: MMs02857257

Type: Ionized
Formula: C₁₂H₉O₄-

SMILES:

O(CC(=O)[O-])c1cc2c(cc(O)cc2)cc1

InChI:

InChI=1/C12H10O4/c13-10-3-1-9-6-11(16-7-12(14)15)4-2-8(9)5-10/h1-6,13H,7H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4245 kcal/mol

Physical Properties
Molecular Weight: 217.2 g/mol	logS: -3.20748	SlogP: 0.6741	Reactive groups: 0

Topological Properties
Globularity: 0.0158782	Sterimol/B1: 2.55462	Sterimol/B2: 2.95216	Sterimol/B3: 2.95545
Sterimol/B4: 5.77775	Sterimol/L: 14.1978

Surface and Volume Properties
Accessible surface: 417.838	Positive charged surface: 205.175	Negative charged surface: 202.405	Volume: 195.75
Hydrophobic surface: 264.285	Hydrophilic surface: 153.553

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02857256
PUBCHEM-ZINC02023406