MMsINC Database Search


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

MMsINC code: MMs03133315

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

Oc1cc(ccc1/C(/O)=C\C(=O)C)C

InChI:

InChI=1/C11H12O3/c1-7-3-4-9(10(13)5-7)11(14)6-8(2)12/h3-6,13-14H,1-2H3/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8543 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -1.98902	SlogP: 2.18852	Reactive groups: 1

Topological Properties
Globularity: 0.0153334	Sterimol/B1: 2.39299	Sterimol/B2: 2.50369	Sterimol/B3: 3.10993
Sterimol/B4: 5.17494	Sterimol/L: 13.1939

Surface and Volume Properties
Accessible surface: 402.974	Positive charged surface: 241.394	Negative charged surface: 161.58	Volume: 188.125
Hydrophobic surface: 302.551	Hydrophilic surface: 100.423

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03133317 PUBCHEM-ZINC04552330	MMs03133318 PUBCHEM-ZINC04552330	MMs03133319 PUBCHEM-ZINC04552330
MMs03133316 PUBCHEM-ZINC04552330