MMsINC Database Search


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MMsINC code: MMs00042642

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

O(C)c1cc(C(=O)C)c(O)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.707 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.43596	SlogP: 1.612	Reactive groups: 0

Topological Properties
Globularity: 0.033001	Sterimol/B1: 2.37923	Sterimol/B2: 2.48999	Sterimol/B3: 4.22829
Sterimol/B4: 6.34594	Sterimol/L: 12.2396

Surface and Volume Properties
Accessible surface: 395.967	Positive charged surface: 296.794	Negative charged surface: 99.1737	Volume: 185.125
Hydrophobic surface: 301.958	Hydrophilic surface: 94.009

Pharmacophoric Properties
Hydrogen bond donors: 1	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.