MMsINC Database Search


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MMsINC code: MMs00006322

Type: Neutral
Formula: C₈H₈O₃

SMILES:

Oc1ccc(O)cc1C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.253 kcal/mol

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -0.97325	SlogP: 1.3004	Reactive groups: 0

Topological Properties
Globularity: 0.0304513	Sterimol/B1: 2.30187	Sterimol/B2: 2.43781	Sterimol/B3: 3.42511
Sterimol/B4: 5.16322	Sterimol/L: 10.1991

Surface and Volume Properties
Accessible surface: 327.385	Positive charged surface: 193.053	Negative charged surface: 134.332	Volume: 143.25
Hydrophobic surface: 199.487	Hydrophilic surface: 127.898

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.