MMsINC Database Search


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MMsINC code: MMs02827714

Type: Neutral
Formula: C₈H₈O₃

SMILES:

Oc1ccc(cc1C=O)CO

InChI:

InChI=1/C8H8O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,5,9,11H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5662 kcal/mol

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -0.80006	SlogP: 0.9634	Reactive groups: 1

Topological Properties
Globularity: 0.0408377	Sterimol/B1: 2.3462	Sterimol/B2: 2.78131	Sterimol/B3: 2.83067
Sterimol/B4: 5.62745	Sterimol/L: 10.5159

Surface and Volume Properties
Accessible surface: 329.636	Positive charged surface: 216.964	Negative charged surface: 112.673	Volume: 141.75
Hydrophobic surface: 167.658	Hydrophilic surface: 161.978

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.