MMsINC Database Search


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MMsINC code: MMs02313455

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(C)c1cccc(C(=O)C)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2427 kcal/mol

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

Topological Properties
Globularity: 0.0239816	Sterimol/B1: 2.35813	Sterimol/B2: 2.4113	Sterimol/B3: 4.0922
Sterimol/B4: 4.37132	Sterimol/L: 12.0282

Surface and Volume Properties
Accessible surface: 352.121	Positive charged surface: 236.498	Negative charged surface: 115.624	Volume: 160.125
Hydrophobic surface: 268.785	Hydrophilic surface: 83.336

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.