MMsINC Database Search


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

MMsINC code: MMs03240011

Type: Neutral
Formula: C₁₄H₁₆O₂

SMILES:

O(CC)C(=O)\C=C(\CC=C)/c1ccccc1

InChI:

InChI=1/C14H16O2/c1-3-8-13(11-14(15)16-4-2)12-9-6-5-7-10-12/h3,5-7,9-11H,1,4,8H2,2H3/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3598 kcal/mol

Physical Properties
Molecular Weight: 216.28 g/mol	logS: -3.92773	SlogP: 3.2092	Reactive groups: 0

Topological Properties
Globularity: 0.107463	Sterimol/B1: 3.00473	Sterimol/B2: 3.64168	Sterimol/B3: 3.84107
Sterimol/B4: 6.51186	Sterimol/L: 13.4497

Surface and Volume Properties
Accessible surface: 471.006	Positive charged surface: 314.609	Negative charged surface: 156.397	Volume: 232.75
Hydrophobic surface: 385.85	Hydrophilic surface: 85.156

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.