MMsINC Database Search


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

MMsINC code: MMs00006577

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

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

InChI:

InChI=1/C9H10O3/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4915 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.75831	SlogP: 1.5385	Reactive groups: 0

Topological Properties
Globularity: 0.0847143	Sterimol/B1: 2.34225	Sterimol/B2: 2.7998	Sterimol/B3: 3.77002
Sterimol/B4: 4.82658	Sterimol/L: 11.8577

Surface and Volume Properties
Accessible surface: 363.949	Positive charged surface: 207.881	Negative charged surface: 156.068	Volume: 161
Hydrophobic surface: 242.489	Hydrophilic surface: 121.46

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

MMs00006578
ACROSORGANICS-ZINC00265136