MMsINC Database Search


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MMsINC code: MMs02219861

Type: Neutral
Formula: C₉H₁₀O₅

SMILES:

O(C)c1cc(cc(O)c1O)C(OC)=O

InChI:

InChI=1/C9H10O5/c1-13-7-4-5(9(12)14-2)3-6(10)8(7)11/h3-4,10-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3869 kcal/mol

Physical Properties
Molecular Weight: 198.174 g/mol	logS: -1.09309	SlogP: 0.893	Reactive groups: 0

Topological Properties
Globularity: 0.0266752	Sterimol/B1: 2.0017	Sterimol/B2: 2.37291	Sterimol/B3: 2.49491
Sterimol/B4: 7.54291	Sterimol/L: 11.7259

Surface and Volume Properties
Accessible surface: 400.426	Positive charged surface: 301.596	Negative charged surface: 98.8296	Volume: 175.25
Hydrophobic surface: 255.03	Hydrophilic surface: 145.396

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.