MMsINC Database Search


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

MMsINC code: MMs00612686

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

O1c2c(ccc(c2)C)C(=O)C=C1c1ccc(cc1)C

InChI:

InChI=1/C17H14O2/c1-11-3-6-13(7-4-11)16-10-15(18)14-8-5-12(2)9-17(14)19-16/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1321 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -5.49633	SlogP: 3.91964	Reactive groups: 1

Topological Properties
Globularity: 0.00622698	Sterimol/B1: 2.51017	Sterimol/B2: 2.51259	Sterimol/B3: 3.36343
Sterimol/B4: 6.15588	Sterimol/L: 15.5599

Surface and Volume Properties
Accessible surface: 487.26	Positive charged surface: 268.186	Negative charged surface: 219.074	Volume: 249.5
Hydrophobic surface: 443.25	Hydrophilic surface: 44.01

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.