MMsINC Database Search


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

MMsINC code: MMs00597652

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

O=C(C)c1ccc(cc1)Cc1ccc(cc1)C(=O)C

InChI:

InChI=1/C17H16O2/c1-12(18)16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)13(2)19/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4767 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -4.1258	SlogP: 3.68257	Reactive groups: 0

Topological Properties
Globularity: 0.13706	Sterimol/B1: 2.52374	Sterimol/B2: 3.56016	Sterimol/B3: 4.57555
Sterimol/B4: 5.92393	Sterimol/L: 15.7111

Surface and Volume Properties
Accessible surface: 495.011	Positive charged surface: 272.606	Negative charged surface: 222.405	Volume: 260.75
Hydrophobic surface: 414.656	Hydrophilic surface: 80.355

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.