MMsINC Database Search


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

MMsINC code: MMs00585190

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

O1c2c(ccc(OC)c2OC)C(=CC1=O)C

InChI:

InChI=1/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8417 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -3.20216	SlogP: 2.0261	Reactive groups: 0

Topological Properties
Globularity: 0.0390555	Sterimol/B1: 2.34242	Sterimol/B2: 2.43944	Sterimol/B3: 2.801
Sterimol/B4: 6.77217	Sterimol/L: 12.1229

Surface and Volume Properties
Accessible surface: 420.772	Positive charged surface: 293.476	Negative charged surface: 127.296	Volume: 207
Hydrophobic surface: 345.529	Hydrophilic surface: 75.243

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.