MMsINC Database Search


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MMsINC code: MMs03936428

Type: Neutral
Formula: C₉H₁₀O₄

SMILES:

O(C)c1cc(cc(O)c1)C(OC)=O

InChI:

InChI=1/C9H10O4/c1-12-8-4-6(9(11)13-2)3-7(10)5-8/h3-5,10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4472 kcal/mol

Physical Properties
Molecular Weight: 182.175 g/mol	logS: -1.45504	SlogP: 1.1874	Reactive groups: 0

Topological Properties
Globularity: 0.0176552	Sterimol/B1: 2.40932	Sterimol/B2: 2.4138	Sterimol/B3: 2.60601
Sterimol/B4: 5.75913	Sterimol/L: 12.8652

Surface and Volume Properties
Accessible surface: 388.081	Positive charged surface: 284.853	Negative charged surface: 103.228	Volume: 168
Hydrophobic surface: 284.341	Hydrophilic surface: 103.74

Pharmacophoric Properties
Hydrogen bond donors: 1	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.