MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03007269

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

O(C)c1cc(C)c(C(OC)=O)c(O)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0746 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.92896	SlogP: 1.49582	Reactive groups: 0

Topological Properties
Globularity: 0.0414308	Sterimol/B1: 2.27408	Sterimol/B2: 2.87786	Sterimol/B3: 3.2516
Sterimol/B4: 6.55426	Sterimol/L: 13.0244

Surface and Volume Properties
Accessible surface: 408.656	Positive charged surface: 293.742	Negative charged surface: 114.914	Volume: 185.25
Hydrophobic surface: 319.955	Hydrophilic surface: 88.701

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.