MMsINC Database Search


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

MMsINC code: MMs01744025

Type: Neutral
Formula: C₁₀H₁₄O₃

SMILES:

O(C)c1cc(ccc1O)C(O)CC

InChI:

InChI=1/C10H14O3/c1-3-8(11)7-4-5-9(12)10(6-7)13-2/h4-6,8,11-12H,3H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.627 kcal/mol

Physical Properties
Molecular Weight: 182.219 g/mol	logS: -1.37331	SlogP: 1.9397	Reactive groups: 0

Topological Properties
Globularity: 0.0703004	Sterimol/B1: 2.4709	Sterimol/B2: 3.53084	Sterimol/B3: 3.60921
Sterimol/B4: 5.56459	Sterimol/L: 11.2716

Surface and Volume Properties
Accessible surface: 392.726	Positive charged surface: 281.176	Negative charged surface: 111.549	Volume: 182.125
Hydrophobic surface: 276.179	Hydrophilic surface: 116.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.