MMsINC Database Search


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

MMsINC code: MMs02405301

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O(C)c1cc(ccc1OC)\C=C(/C(O)=O)\C

InChI:

InChI=1/C12H14O4/c1-8(12(13)14)6-9-4-5-10(15-2)11(7-9)16-3/h4-7H,1-3H3,(H,13,14)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2119 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -1.97781	SlogP: 2.1917	Reactive groups: 0

Topological Properties
Globularity: 0.0429789	Sterimol/B1: 2.17507	Sterimol/B2: 3.07182	Sterimol/B3: 3.42325
Sterimol/B4: 6.49386	Sterimol/L: 13.6597

Surface and Volume Properties
Accessible surface: 440.71	Positive charged surface: 313.471	Negative charged surface: 127.238	Volume: 211.375
Hydrophobic surface: 329.208	Hydrophilic surface: 111.502

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02405302
NCID-ZINC04778110