MMsINC Database Search


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

MMsINC code: MMs02322173

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O1C(OC(=O)C=C1C)(C)c1ccccc1

InChI:

InChI=1/C12H12O3/c1-9-8-11(13)15-12(2,14-9)10-6-4-3-5-7-10/h3-8H,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3499 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -2.89821	SlogP: 2.648	Reactive groups: 0

Topological Properties
Globularity: 0.104924	Sterimol/B1: 2.38138	Sterimol/B2: 2.46784	Sterimol/B3: 4.00692
Sterimol/B4: 6.34933	Sterimol/L: 12.2932

Surface and Volume Properties
Accessible surface: 401.694	Positive charged surface: 222.257	Negative charged surface: 179.437	Volume: 198.5
Hydrophobic surface: 328.195	Hydrophilic surface: 73.499

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.