MMsINC Database Search


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MMsINC code: MMs00526462

Type: Neutral
Formula: C₈H₈O₃

SMILES:

O(C)c1ccc(O)cc1C=O

InChI:

InChI=1/C8H8O3/c1-11-8-3-2-7(10)4-6(8)5-9/h2-5,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8145 kcal/mol

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -1.07942	SlogP: 1.2133	Reactive groups: 1

Topological Properties
Globularity: 0.0247036	Sterimol/B1: 2.35689	Sterimol/B2: 2.39056	Sterimol/B3: 3.73283
Sterimol/B4: 5.52002	Sterimol/L: 10.4756

Surface and Volume Properties
Accessible surface: 336.295	Positive charged surface: 231.921	Negative charged surface: 104.374	Volume: 142.625
Hydrophobic surface: 219.076	Hydrophilic surface: 117.219

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.