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AURORAFEINCHEMIE-ZINC00535703

MMsINC code: MMs00447391

Type: Tautomer
Formula: C₉H₈O₅

SMILES:

o1cccc1C(=O)\C=C(\O)/C(OC)=O

InChI:

InChI=1/C9H8O5/c1-13-9(12)7(11)5-6(10)8-3-2-4-14-8/h2-5,11H,1H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8948 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 196.158 g/mol	logS: -2.02943	SlogP: 1.0772	Reactive groups: 1

Topological Properties
Globularity: 0.0242731	Sterimol/B1: 2.36392	Sterimol/B2: 2.38417	Sterimol/B3: 3.52785
Sterimol/B4: 6.24212	Sterimol/L: 12.5001

Surface and Volume Properties
Accessible surface: 389.49	Positive charged surface: 222.338	Negative charged surface: 167.152	Volume: 170.625
Hydrophobic surface: 271.997	Hydrophilic surface: 117.493

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs00447389
AURORAFEINCHEMIE-ZINC00535703