MMsINC Database Search


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

MMsINC code: MMs02674170

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

Oc1ccccc1CC(OC)=O

InChI:

InChI=1/C9H10O3/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5,10H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1175 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.46613	SlogP: 1.10767	Reactive groups: 1

Topological Properties
Globularity: 0.115812	Sterimol/B1: 2.17224	Sterimol/B2: 3.66675	Sterimol/B3: 3.97757
Sterimol/B4: 4.18189	Sterimol/L: 12.1447

Surface and Volume Properties
Accessible surface: 369.199	Positive charged surface: 252.33	Negative charged surface: 116.869	Volume: 161.75
Hydrophobic surface: 289.273	Hydrophilic surface: 79.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.