MMsINC Database Search


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

MMsINC code: MMs02671921

Type: Neutral
Formula: C₉H₁₀O₄

SMILES:

Oc1cc(O)cc(C)c1C(OC)=O

InChI:

InChI=1/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4757 kcal/mol

Physical Properties
Molecular Weight: 182.175 g/mol	logS: -1.51663	SlogP: 1.19282	Reactive groups: 0

Topological Properties
Globularity: 0.0600053	Sterimol/B1: 2.19808	Sterimol/B2: 2.97747	Sterimol/B3: 3.18829
Sterimol/B4: 6.67203	Sterimol/L: 11.5739

Surface and Volume Properties
Accessible surface: 376.651	Positive charged surface: 247.045	Negative charged surface: 129.606	Volume: 166.75
Hydrophobic surface: 246.669	Hydrophilic surface: 129.982

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.