MMsINC Database Search


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MMsINC code: MMs00447389

Type: Neutral
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)=32.1615 kcal/mol

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

Topological Properties
Globularity: 0.00653879	Sterimol/B1: 2.36119	Sterimol/B2: 2.38643	Sterimol/B3: 3.50134
Sterimol/B4: 4.18432	Sterimol/L: 14.4767

Surface and Volume Properties
Accessible surface: 390.991	Positive charged surface: 226.49	Negative charged surface: 164.502	Volume: 170.75
Hydrophobic surface: 274.866	Hydrophilic surface: 116.125

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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Ions/Tautomers related molecules

MMs00447390
AURORAFEINCHEMIE-ZINC00535703