MMsINC Database Search


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

MMsINC code: MMs01584423

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

Oc1ccccc1C(OCc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C16H14O5/c1-20-15(18)12-8-6-11(7-9-12)10-21-16(19)13-4-2-3-5-14(13)17/h2-9,17H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0655 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -3.55429	SlogP: 2.8022	Reactive groups: 0

Topological Properties
Globularity: 0.046201	Sterimol/B1: 3.2039	Sterimol/B2: 3.6037	Sterimol/B3: 4.25575
Sterimol/B4: 5.24924	Sterimol/L: 17.5956

Surface and Volume Properties
Accessible surface: 542.193	Positive charged surface: 342.705	Negative charged surface: 199.488	Volume: 265.875
Hydrophobic surface: 421.094	Hydrophilic surface: 121.099

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.