MMsINC Database Search


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MMsINC code: MMs03538197

Type: Neutral
Formula: C₇H₈O₃

SMILES:

Oc1cc(O)ccc1CO

InChI:

InChI=1/C7H8O3/c8-4-5-1-2-6(9)3-7(5)10/h1-3,8-10H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7997 kcal/mol

Physical Properties
Molecular Weight: 140.138 g/mol	logS: -0.432	SlogP: 0.8565	Reactive groups: 0

Topological Properties
Globularity: 0.032996	Sterimol/B1: 2.097	Sterimol/B2: 2.45199	Sterimol/B3: 2.71672
Sterimol/B4: 5.47475	Sterimol/L: 10.2356

Surface and Volume Properties
Accessible surface: 315.055	Positive charged surface: 206.813	Negative charged surface: 108.242	Volume: 129.375
Hydrophobic surface: 162.319	Hydrophilic surface: 152.736

Pharmacophoric Properties
Hydrogen bond donors: 3	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.