MMsINC Database Search


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

MMsINC code: MMs00585393

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2cc(OC(=O)C(C)C)ccc2-c2c(cccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5923 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -5.44862	SlogP: 3.4476	Reactive groups: 0

Topological Properties
Globularity: 0.0372768	Sterimol/B1: 2.2121	Sterimol/B2: 3.29263	Sterimol/B3: 4.27928
Sterimol/B4: 5.49418	Sterimol/L: 16.3102

Surface and Volume Properties
Accessible surface: 509.392	Positive charged surface: 280.373	Negative charged surface: 218.216	Volume: 264.875
Hydrophobic surface: 381.768	Hydrophilic surface: 127.624

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.