MMsINC Database Search


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MMsINC code: MMs02229071

Type: Neutral
Formula: C₁₂H₁₀O₅

SMILES:

O(C)C1=CC(=O)c2c(cc(OC)cc2O)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9521 kcal/mol

Physical Properties
Molecular Weight: 234.207 g/mol	logS: -2.4242	SlogP: 1.3101	Reactive groups: 1

Topological Properties
Globularity: 0.0176645	Sterimol/B1: 2.47491	Sterimol/B2: 2.65476	Sterimol/B3: 3.60839
Sterimol/B4: 5.18939	Sterimol/L: 14.3476

Surface and Volume Properties
Accessible surface: 417.906	Positive charged surface: 286.537	Negative charged surface: 131.369	Volume: 204.625
Hydrophobic surface: 275.994	Hydrophilic surface: 141.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.