MMsINC Database Search


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

MMsINC code: MMs00607574

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O(C(=O)c1ccccc1C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C16H14O4/c1-11-5-3-4-6-14(11)16(18)20-13-9-7-12(8-10-13)15(17)19-2/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4762 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -4.35459	SlogP: 3.00082	Reactive groups: 0

Topological Properties
Globularity: 0.0500024	Sterimol/B1: 2.1252	Sterimol/B2: 3.14944	Sterimol/B3: 4.10557
Sterimol/B4: 6.46643	Sterimol/L: 17.223

Surface and Volume Properties
Accessible surface: 515.459	Positive charged surface: 321.897	Negative charged surface: 193.562	Volume: 259.375
Hydrophobic surface: 455.015	Hydrophilic surface: 60.444

Pharmacophoric Properties
Hydrogen bond donors: 0	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.