MMsINC Database Search


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

MMsINC code: MMs00833565

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1c2c(cc(cc2)C)C(=O)C(O)=C1c1ccc(cc1)C

InChI:

InChI=1/C17H14O3/c1-10-3-6-12(7-4-10)17-16(19)15(18)13-9-11(2)5-8-14(13)20-17/h3-9,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5575 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -5.17041	SlogP: 3.80534	Reactive groups: 1

Topological Properties
Globularity: 0.0284821	Sterimol/B1: 2.79424	Sterimol/B2: 2.93675	Sterimol/B3: 3.60082
Sterimol/B4: 5.25171	Sterimol/L: 16.0784

Surface and Volume Properties
Accessible surface: 495.262	Positive charged surface: 294.558	Negative charged surface: 200.704	Volume: 258.875
Hydrophobic surface: 417.396	Hydrophilic surface: 77.866

Pharmacophoric Properties
Hydrogen bond donors: 1	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.