MMsINC Database Search


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MMsINC code: MMs02328756

Type: Neutral
Formula: C₈H₈O₃

SMILES:

Oc1cc(O)cc(C)c1C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3626 kcal/mol

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -1.14101	SlogP: 1.21872	Reactive groups: 1

Topological Properties
Globularity: 0.0392951	Sterimol/B1: 2.02176	Sterimol/B2: 2.41439	Sterimol/B3: 2.48934
Sterimol/B4: 6.10151	Sterimol/L: 9.12572

Surface and Volume Properties
Accessible surface: 322.492	Positive charged surface: 201.55	Negative charged surface: 120.942	Volume: 139
Hydrophobic surface: 174.448	Hydrophilic surface: 148.044

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.