MMsINC Database Search


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

MMsINC code: MMs00010873

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O(Cc1ccccc1)C(=O)C(OCc1ccccc1)=O

InChI:

InChI=1/C16H14O4/c17-15(19-11-13-7-3-1-4-8-13)16(18)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4822 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.94268	SlogP: 3.006	Reactive groups: 0

Topological Properties
Globularity: 0.0353893	Sterimol/B1: 2.84017	Sterimol/B2: 3.61717	Sterimol/B3: 3.61846
Sterimol/B4: 4.03441	Sterimol/L: 18.3941

Surface and Volume Properties
Accessible surface: 545.212	Positive charged surface: 292.576	Negative charged surface: 252.636	Volume: 260.375
Hydrophobic surface: 441.402	Hydrophilic surface: 103.81

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.