MMsINC Database Search


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

MMsINC code: MMs02673425

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

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

InChI:

InChI=1/C14H12O3/c1-17-13-8-4-11(5-9-13)14(16)10-2-6-12(15)7-3-10/h2-9,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2679 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.14612	SlogP: 2.6318	Reactive groups: 0

Topological Properties
Globularity: 0.0291768	Sterimol/B1: 2.53303	Sterimol/B2: 3.23633	Sterimol/B3: 3.41802
Sterimol/B4: 4.92872	Sterimol/L: 14.9468

Surface and Volume Properties
Accessible surface: 449.023	Positive charged surface: 274.784	Negative charged surface: 174.238	Volume: 217.75
Hydrophobic surface: 350.629	Hydrophilic surface: 98.394

Pharmacophoric Properties
Hydrogen bond donors: 1	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.