MMsINC Database Search


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

MMsINC code: MMs03148679

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

O(C(=O)c1ccc(cc1)C)C\C=C\c1ccccc1

InChI:

InChI=1/C17H16O2/c1-14-9-11-16(12-10-14)17(18)19-13-5-8-15-6-3-2-4-7-15/h2-12H,13H2,1H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2089 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -4.51425	SlogP: 3.86522	Reactive groups: 0

Topological Properties
Globularity: 0.0222969	Sterimol/B1: 2.55574	Sterimol/B2: 2.69318	Sterimol/B3: 3.37307
Sterimol/B4: 5.91312	Sterimol/L: 17.6517

Surface and Volume Properties
Accessible surface: 530.619	Positive charged surface: 299.104	Negative charged surface: 231.515	Volume: 264.25
Hydrophobic surface: 473.671	Hydrophilic surface: 56.948

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.