MMsINC Database Search


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

MMsINC code: MMs01793082

Type: Tautomer
Formula: C₁₇H₁₄O₄

SMILES:

O\1c2c(ccc(OCC)c2)C(=O)/C/1=C/c1cc(O)ccc1

InChI:

InChI=1/C17H14O4/c1-2-20-13-6-7-14-15(10-13)21-16(17(14)19)9-11-4-3-5-12(18)8-11/h3-10,18H,2H2,1H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.642 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.56413	SlogP: 3.4071	Reactive groups: 1

Topological Properties
Globularity: 0.0184117	Sterimol/B1: 2.91339	Sterimol/B2: 2.98582	Sterimol/B3: 3.91297
Sterimol/B4: 4.14725	Sterimol/L: 18.1419

Surface and Volume Properties
Accessible surface: 523.15	Positive charged surface: 322.108	Negative charged surface: 201.042	Volume: 264.875
Hydrophobic surface: 416.151	Hydrophilic surface: 106.999

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:

Parent related molecule:

MMs01793081
IBS-ZINC02131713