MMsINC Database Search


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

MMsINC code: MMs02216872

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

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

InChI:

InChI=1/C10H12O3/c1-12-9(10(11)13-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8905 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.90925	SlogP: 1.6426	Reactive groups: 0

Topological Properties
Globularity: 0.235265	Sterimol/B1: 2.35635	Sterimol/B2: 3.37416	Sterimol/B3: 3.88164
Sterimol/B4: 7.13686	Sterimol/L: 10.9526

Surface and Volume Properties
Accessible surface: 393.959	Positive charged surface: 286.171	Negative charged surface: 107.788	Volume: 180.875
Hydrophobic surface: 353.279	Hydrophilic surface: 40.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.