MMsINC Database Search


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

MMsINC code: MMs03523303

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

O(C)c1cc(cc2c1ccc(O)c2C(OC)=O)C

InChI:

InChI=1/C14H14O4/c1-8-6-10-9(12(7-8)17-2)4-5-11(15)13(10)14(16)18-3/h4-7,15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7157 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -3.80684	SlogP: 2.64902	Reactive groups: 0

Topological Properties
Globularity: 0.0335121	Sterimol/B1: 1.969	Sterimol/B2: 3.08543	Sterimol/B3: 3.11735
Sterimol/B4: 8.75147	Sterimol/L: 13.6153

Surface and Volume Properties
Accessible surface: 470.639	Positive charged surface: 323.009	Negative charged surface: 136.728	Volume: 235
Hydrophobic surface: 388.366	Hydrophilic surface: 82.273

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.