MMsINC Database Search


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

MMsINC code: MMs02676447

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

O(C(=O)C(O)C(O)c1ccccc1)C

InChI:

InChI=1/C10H12O4/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8-9,11-12H,1H3/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4825 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.36153	SlogP: 0.3494	Reactive groups: 0

Topological Properties
Globularity: 0.0569346	Sterimol/B1: 3.18128	Sterimol/B2: 3.18392	Sterimol/B3: 3.26739
Sterimol/B4: 4.02319	Sterimol/L: 13.0669

Surface and Volume Properties
Accessible surface: 396.262	Positive charged surface: 251.583	Negative charged surface: 144.679	Volume: 185.75
Hydrophobic surface: 293.771	Hydrophilic surface: 102.491

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.