MMsINC Database Search


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MMsINC code: MMs02091567

Type: Neutral
Formula: C₇H₈O₃

SMILES:

O(C)c1c(O)cccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1357 kcal/mol

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

Topological Properties
Globularity: 0.0712154	Sterimol/B1: 2.19885	Sterimol/B2: 2.85113	Sterimol/B3: 4.12561
Sterimol/B4: 4.1542	Sterimol/L: 9.97046

Surface and Volume Properties
Accessible surface: 312.829	Positive charged surface: 214.651	Negative charged surface: 98.1782	Volume: 131.125
Hydrophobic surface: 215.582	Hydrophilic surface: 97.247

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.