MMsINC Database Search


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

MMsINC code: MMs03368530

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(Cc1ccc(cc1)C(OC)=O)CC=C

InChI:

InChI=1/C12H14O3/c1-3-8-15-9-10-4-6-11(7-5-10)12(13)14-2/h3-7H,1,8-9H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4185 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.37904	SlogP: 2.4422	Reactive groups: 0

Topological Properties
Globularity: 0.0565173	Sterimol/B1: 2.43185	Sterimol/B2: 3.15644	Sterimol/B3: 3.75523
Sterimol/B4: 4.88292	Sterimol/L: 15.6993

Surface and Volume Properties
Accessible surface: 463.871	Positive charged surface: 308.111	Negative charged surface: 155.76	Volume: 212.75
Hydrophobic surface: 347.747	Hydrophilic surface: 116.124

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.