MMsINC Database Search


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

MMsINC code: MMs02247757

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)C=O

InChI:

InChI=1/C10H10O3/c1-2-13-9-5-3-8(4-6-9)10(12)7-11/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9473 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -2.09993	SlogP: 1.4669	Reactive groups: 1

Topological Properties
Globularity: 0.0148359	Sterimol/B1: 2.37531	Sterimol/B2: 2.37539	Sterimol/B3: 3.30971
Sterimol/B4: 4.37409	Sterimol/L: 13.4608

Surface and Volume Properties
Accessible surface: 381.622	Positive charged surface: 222.756	Negative charged surface: 158.866	Volume: 173.375
Hydrophobic surface: 244.142	Hydrophilic surface: 137.48

Pharmacophoric Properties
Hydrogen bond donors: 0	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.