MMsINC Database Search


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MMsINC code: MMs00491791

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

O(CC(OC)=O)c1ccc(cc1)CO

InChI:

InChI=1/C10H12O4/c1-13-10(12)7-14-9-4-2-8(6-11)3-5-9/h2-5,11H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9173 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.61445	SlogP: 0.9971	Reactive groups: 1

Topological Properties
Globularity: 0.0195668	Sterimol/B1: 2.51477	Sterimol/B2: 2.8143	Sterimol/B3: 3.35785
Sterimol/B4: 4.27408	Sterimol/L: 15.1521

Surface and Volume Properties
Accessible surface: 427.497	Positive charged surface: 297.61	Negative charged surface: 129.887	Volume: 185.875
Hydrophobic surface: 306.431	Hydrophilic surface: 121.066

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

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Ions/Tautomers related molecules: no related molecules available.