MMsINC Database Search


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MMsINC code: MMs03481228

Type: Neutral
Formula: C₉H₁₀O₄

SMILES:

Oc1ccc(cc1)C(O)C(OC)=O

InChI:

InChI=1/C9H10O4/c1-13-9(12)8(11)6-2-4-7(10)5-3-6/h2-5,8,10-11H,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.356 kcal/mol

Physical Properties
Molecular Weight: 182.175 g/mol	logS: -1.20212	SlogP: 0.6941	Reactive groups: 0

Topological Properties
Globularity: 0.182749	Sterimol/B1: 2.52823	Sterimol/B2: 2.56013	Sterimol/B3: 4.20625
Sterimol/B4: 5.68609	Sterimol/L: 11.5992

Surface and Volume Properties
Accessible surface: 377.016	Positive charged surface: 245.448	Negative charged surface: 131.568	Volume: 166.25
Hydrophobic surface: 249.237	Hydrophilic surface: 127.779

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.