MMsINC Database Search


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

MMsINC code: MMs02458675

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C/C=O

InChI:

InChI=1/C12H14O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-8H,1-3H3/b5-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2512 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.04795	SlogP: 1.9245	Reactive groups: 1

Topological Properties
Globularity: 0.0663625	Sterimol/B1: 2.10056	Sterimol/B2: 2.40701	Sterimol/B3: 3.16683
Sterimol/B4: 7.70174	Sterimol/L: 11.9084

Surface and Volume Properties
Accessible surface: 440.144	Positive charged surface: 336.015	Negative charged surface: 104.129	Volume: 216
Hydrophobic surface: 363.487	Hydrophilic surface: 76.657

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.