MMsINC Database Search


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MMsINC code: MMs00835672

Type: Neutral
Formula: C₁₂H₁₀O₅

SMILES:

O1c2c(C=C(C(OC)=O)C1=O)cc(OC)cc2

InChI:

InChI=1/C12H10O5/c1-15-8-3-4-10-7(5-8)6-9(11(13)16-2)12(14)17-10/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1538 kcal/mol

Physical Properties
Molecular Weight: 234.207 g/mol	logS: -3.23914	SlogP: 1.1706	Reactive groups: 0

Topological Properties
Globularity: 0.0110006	Sterimol/B1: 2.3488	Sterimol/B2: 2.50958	Sterimol/B3: 3.00149
Sterimol/B4: 4.886	Sterimol/L: 15.3919

Surface and Volume Properties
Accessible surface: 436.117	Positive charged surface: 292.447	Negative charged surface: 143.671	Volume: 206.25
Hydrophobic surface: 326.493	Hydrophilic surface: 109.624

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.