MMsINC Database Search


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

MMsINC code: MMs01616502

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

o1c2c(cc(OC(=O)C3CCC3)cc2)c2c1cccc2

InChI:

InChI=1/C17H14O3/c18-17(11-4-3-5-11)19-12-8-9-16-14(10-12)13-6-1-2-7-15(13)20-16/h1-2,6-11H,3-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1913 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -5.84713	SlogP: 4.2915	Reactive groups: 0

Topological Properties
Globularity: 0.0335147	Sterimol/B1: 2.55262	Sterimol/B2: 3.3102	Sterimol/B3: 3.31974
Sterimol/B4: 7.69098	Sterimol/L: 15.63

Surface and Volume Properties
Accessible surface: 501.786	Positive charged surface: 166.431	Negative charged surface: 156.767	Volume: 255.875
Hydrophobic surface: 456.974	Hydrophilic surface: 44.812

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.