MMsINC Database Search


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MMsINC code: MMs03095461

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(C)c1cc(O)ccc1C(=O)C

InChI:

InChI=1/C9H10O3/c1-6(10)8-4-3-7(11)5-9(8)12-2/h3-5,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2328 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.38558	SlogP: 1.6034	Reactive groups: 0

Topological Properties
Globularity: 0.0335742	Sterimol/B1: 2.45203	Sterimol/B2: 2.51512	Sterimol/B3: 4.24307
Sterimol/B4: 5.2968	Sterimol/L: 9.6277

Surface and Volume Properties
Accessible surface: 359.093	Positive charged surface: 243.817	Negative charged surface: 115.276	Volume: 159.875
Hydrophobic surface: 268.24	Hydrophilic surface: 90.853

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.