MMsINC Database Search


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

MMsINC code: MMs00496750

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O1c2c(ccc(OC)c2)C(C)=C(C)C1=O

InChI:

InChI=1/C12H12O3/c1-7-8(2)12(13)15-11-6-9(14-3)4-5-10(7)11/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5401 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -3.16873	SlogP: 2.4076	Reactive groups: 0

Topological Properties
Globularity: 0.0188164	Sterimol/B1: 1.98153	Sterimol/B2: 2.37704	Sterimol/B3: 2.5241
Sterimol/B4: 6.42526	Sterimol/L: 13.2671

Surface and Volume Properties
Accessible surface: 403.425	Positive charged surface: 257.435	Negative charged surface: 145.99	Volume: 195
Hydrophobic surface: 333.237	Hydrophilic surface: 70.188

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.