MMsINC Database Search


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MMsINC code: MMs02690292

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

O(C)c1cc(O)c(C)c(O)c1C(=O)C

InChI:

InChI=1/C10H12O4/c1-5-7(12)4-8(14-3)9(6(2)11)10(5)13/h4,12-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5415 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.1841	SlogP: 1.61742	Reactive groups: 0

Topological Properties
Globularity: 0.100275	Sterimol/B1: 3.09047	Sterimol/B2: 3.36705	Sterimol/B3: 4.53665
Sterimol/B4: 4.81855	Sterimol/L: 10.4584

Surface and Volume Properties
Accessible surface: 395.877	Positive charged surface: 271.985	Negative charged surface: 123.892	Volume: 183
Hydrophobic surface: 278.649	Hydrophilic surface: 117.228

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.