MMsINC Database Search


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MMsINC code: MMs00002612

Type: Neutral
Formula: C₇H₈O₃

SMILES:

O(C)c1cc(O)cc(O)c1

InChI:

InChI=1/C7H8O3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2319 kcal/mol

Physical Properties
Molecular Weight: 140.138 g/mol	logS: -0.71136	SlogP: 1.1064	Reactive groups: 0

Topological Properties
Globularity: 0.0329699	Sterimol/B1: 2.35267	Sterimol/B2: 2.39369	Sterimol/B3: 3.61346
Sterimol/B4: 4.84647	Sterimol/L: 10.0493

Surface and Volume Properties
Accessible surface: 322.2	Positive charged surface: 223.023	Negative charged surface: 99.1761	Volume: 130.875
Hydrophobic surface: 208.144	Hydrophilic surface: 114.056

Pharmacophoric Properties
Hydrogen bond donors: 2	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.