MMsINC Database Search


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MMsINC code: MMs03232041

Type: Neutral
Formula: C₈H₁₀O₃

SMILES:

o1cccc1C(=O)C(O)(C)C

InChI:

InChI=1/C8H10O3/c1-8(2,10)7(9)6-4-3-5-11-6/h3-5,10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5291 kcal/mol

Physical Properties
Molecular Weight: 154.165 g/mol	logS: -1.89324	SlogP: 1.2332	Reactive groups: 0

Topological Properties
Globularity: 0.133737	Sterimol/B1: 2.41542	Sterimol/B2: 3.02842	Sterimol/B3: 4.01683
Sterimol/B4: 4.1435	Sterimol/L: 10.7915

Surface and Volume Properties
Accessible surface: 342.818	Positive charged surface: 191.665	Negative charged surface: 151.153	Volume: 149.5
Hydrophobic surface: 239.304	Hydrophilic surface: 103.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.